3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate

C29H29Cl3N6O5 — CID 157304874

IUPAC3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate
SMILESCCOC(=O)C(C)=O.Cc1nc2c(Cl)cccc2[nH]c1=O.Cc1nc2cccc(Cl)c2[nH]c1=O.Nc1cccc(Cl)c1N
InChIInChI=1S/2C9H7ClN2O.C6H7ClN2.C5H8O3/c1-5-9(13)12-7-4-2-3-6(10)8(7)11-5;1-5-9(13)12-8-6(10)3-2-4-7(8)11-5;7-4-2-1-3-5(8)6(4)9;1-3-8-5(7)4(2)6/h2*2-4H,1H3,(H,12,13);1-3H,8-9H2;3H2,1-2H3
InChIKeyBCIMLXJYKVGWOL-UHFFFAOYSA-N
MW647.95 g/mol
LogP5.41
Rot. Bonds2

About 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate

3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate (PubChem CID 157304874) has the molecular formula C29H29Cl3N6O5 and a molecular weight of 647.95 g/mol. Its IUPAC name is 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate.

Molecular Properties

Compound Name3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate
PubChem CID157304874
Molecular FormulaC29H29Cl3N6O5
Molecular Weight647.95 g/mol
Exact Mass646.13
IUPAC Name3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate
SMILESCCOC(=O)C(C)=O.Cc1nc2c(Cl)cccc2[nH]c1=O.Cc1nc2cccc(Cl)c2[nH]c1=O.Nc1cccc(Cl)c1N
InChIInChI=1S/2C9H7ClN2O.C6H7ClN2.C5H8O3/c1-5-9(13)12-7-4-2-3-6(10)8(7)11-5;1-5-9(13)12-8-6(10)3-2-4-7(8)11-5;7-4-2-1-3-5(8)6(4)9;1-3-8-5(7)4(2)6/h2*2-4H,1H3,(H,12,13);1-3H,8-9H2;3H2,1-2H3
InChIKeyBCIMLXJYKVGWOL-UHFFFAOYSA-N
XLogP5.41
TPSA186.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.95
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate
CID 160964940
4-chloro-2-ethoxy-1H-benzimidazole
CID 69014735
4-chloro-1H-benzimidazole-2-carboxamide
CID 175457980
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
3-amino-5-methoxy-1H-quinoxalin-2-one;3-amino-8-methoxy-1H-quinoxalin-2-one
CID 159397160
2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline
CID 60786590
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688
ethyl 3,8-dimethylquinoxaline-2-carboxylate
CID 67396777
ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 90455879
3-(4-chloro-1H-benzimidazol-2-yl)-2-methylpropanoic acid
CID 83868022
benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 159329094

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate?
The IUPAC name of 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate (CID 157304874) is 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate.
What is the SMILES notation for 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate?
The canonical SMILES for 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate is CCOC(=O)C(C)=O.Cc1nc2c(Cl)cccc2[nH]c1=O.Cc1nc2cccc(Cl)c2[nH]c1=O.Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate?
The InChIKey is BCIMLXJYKVGWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7ClN2O.C6H7ClN2.C5H8O3/c1-5-9(13)12-7-4-2-3-6(10)8(7)11-5;1-5-9(13)12-8-6(10)3-2-4-7(8)11-5;7-4-2-1-3-5(8)6(4)9;1-3-8-5(7)4(2)6/h2*2-4H,1H3,(H,12,13);1-3H,8-9H2;3H2,1-2H3.
What are the key properties of 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate?
3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate has a molecular weight of 647.95 g/mol, XLogP of 5.41, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzene-1,2-diamine;5-chloro-3-methyl-1H-quinoxalin-2-one;8-chloro-3-methyl-1H-quinoxalin-2-one;ethyl 2-oxopropanoate is sourced from PubChem (CID 157304874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).