acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C92H81Cl11N14O33S4 — CID 163797887

IUPACacetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.CC(=O)Cl.CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(=O)c1c(S(C)=O)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(O)=C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.CSC(SC)=C(C(C)=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.CSc1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c(=O)c1C(C)=O.Nc1cc([N+](=O)[O-])ccc1Cl.Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl3N3O4.C13H13ClN2O4S2.C12H9ClN2O5S.C12H9ClN2O4S.C10H9ClN2O4.C8H10O5.C6H5Cl2N.C6H5ClN2O2.C6H8O4.C2H3ClO/c1-7(24)13-16(25)14-12(23(26)27)5-3-9(19)15(14)22-17(13)21-11-4-2-8(18)6-10(11)20;1-7(17)11(13(21-2)22-3)12(18)15-10-6-8(16(19)20)4-5-9(10)14;1-5(16)8-11(17)9-7(15(18)19)4-3-6(13)10(9)14-12(8)21(2)20;1-5(16)8-11(17)9-7(15(18)19)4-3-6(13)10(9)14-12(8)20-2;1-6(14)4-10(15)12-9-5-7(13(16)17)2-3-8(9)11;1-4(9)5-6(10)12-8(2,3)13-7(5)11;7-4-1-2-6(9)5(8)3-4;7-5-2-1-4(9(10)11)3-6(5)8;1-6(2)9-4(7)3-5(8)10-6;1-2(3)4/h2-6H,1H3,(H2,21,22,25);4-6H,1-3H3,(H,15,18);3-4H,1-2H3,(H,14,17);3-4H,1-2H3,(H,14,17);2-3,5H,4H2,1H3,(H,12,15);9H,1-3H3;1-3H,9H2;1-3H,8H2;3H2,1-2H3;1H3
InChIKeyNCKHFEGXWKXVJA-UHFFFAOYSA-N
MW2428.98 g/mol
LogP22.31
Rot. Bonds21

About acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 163797887) has the molecular formula C92H81Cl11N14O33S4 and a molecular weight of 2428.98 g/mol. Its IUPAC name is acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Nameacetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID163797887
Molecular FormulaC92H81Cl11N14O33S4
Molecular Weight2428.98 g/mol
Exact Mass2422.05
IUPAC Nameacetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.CC(=O)Cl.CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(=O)c1c(S(C)=O)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(O)=C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.CSC(SC)=C(C(C)=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.CSc1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c(=O)c1C(C)=O.Nc1cc([N+](=O)[O-])ccc1Cl.Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl3N3O4.C13H13ClN2O4S2.C12H9ClN2O5S.C12H9ClN2O4S.C10H9ClN2O4.C8H10O5.C6H5Cl2N.C6H5ClN2O2.C6H8O4.C2H3ClO/c1-7(24)13-16(25)14-12(23(26)27)5-3-9(19)15(14)22-17(13)21-11-4-2-8(18)6-10(11)20;1-7(17)11(13(21-2)22-3)12(18)15-10-6-8(16(19)20)4-5-9(10)14;1-5(16)8-11(17)9-7(15(18)19)4-3-6(13)10(9)14-12(8)21(2)20;1-5(16)8-11(17)9-7(15(18)19)4-3-6(13)10(9)14-12(8)20-2;1-6(14)4-10(15)12-9-5-7(13(16)17)2-3-8(9)11;1-4(9)5-6(10)12-8(2,3)13-7(5)11;7-4-1-2-6(9)5(8)3-4;7-5-2-1-4(9(10)11)3-6(5)8;1-6(2)9-4(7)3-5(8)10-6;1-2(3)4/h2-6H,1H3,(H2,21,22,25);4-6H,1-3H3,(H,15,18);3-4H,1-2H3,(H,14,17);3-4H,1-2H3,(H,14,17);2-3,5H,4H2,1H3,(H,12,15);9H,1-3H3;1-3H,9H2;1-3H,8H2;3H2,1-2H3;1H3
InChIKeyNCKHFEGXWKXVJA-UHFFFAOYSA-N
XLogP22.31
TPSA724.61 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds21
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002428.98
LogP ≤ 522.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 163797887) is acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.CC(=O)Cl.CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(=O)c1c(S(C)=O)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(O)=C1C(=O)OC(C)(C)OC1=O.CC1(C)OC(=O)CC(=O)O1.CSC(SC)=C(C(C)=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.CSc1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c(=O)c1C(C)=O.Nc1cc([N+](=O)[O-])ccc1Cl.Nc1ccc(Cl)cc1Cl.
What is the InChIKey of acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NCKHFEGXWKXVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3N3O4.C13H13ClN2O4S2.C12H9ClN2O5S.C12H9ClN2O4S.C10H9ClN2O4.C8H10O5.C6H5Cl2N.C6H5ClN2O2.C6H8O4.C2H3ClO/c1-7(24)13-16(25)14-12(23(26)27)5-3-9(19)15(14)22-17(13)21-11-4-2-8(18)6-10(11)20;1-7(17)11(13(21-2)22-3)12(18)15-10-6-8(16(19)20)4-5-9(10)14;1-5(16)8-11(17)9-7(15(18)19)4-3-6(13)10(9)14-12(8)21(2)20;1-5(16)8-11(17)9-7(15(18)19)4-3-6(13)10(9)14-12(8)20-2;1-6(14)4-10(15)12-9-5-7(13(16)17)2-3-8(9)11;1-4(9)5-6(10)12-8(2,3)13-7(5)11;7-4-1-2-6(9)5(8)3-4;7-5-2-1-4(9(10)11)3-6(5)8;1-6(2)9-4(7)3-5(8)10-6;1-2(3)4/h2-6H,1H3,(H2,21,22,25);4-6H,1-3H3,(H,15,18);3-4H,1-2H3,(H,14,17);3-4H,1-2H3,(H,14,17);2-3,5H,4H2,1H3,(H,12,15);9H,1-3H3;1-3H,9H2;1-3H,8H2;3H2,1-2H3;1H3.
What are the key properties of acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 2428.98 g/mol, XLogP of 22.31, 21 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 163797887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).