7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane

C37H33Cl7N6O9 — CID 161478638

IUPAC7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane
SMILESC.CC.CCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-].ClCc1nc(Cl)c2ccc(Cl)cc2n1.O=C(O)c1ccc(Cl)cc1[N+](=O)[O-].O=c1[nH]c(CCl)nc2cc(Cl)ccc12
InChIInChI=1S/C9H5Cl3N2.C9H6Cl2N2O.C9H8ClNO4.C7H4ClNO4.C2H6.CH4/c10-4-8-13-7-3-5(11)1-2-6(7)9(12)14-8;10-4-8-12-7-3-5(11)1-2-6(7)9(14)13-8;1-2-15-9(12)7-4-3-6(10)5-8(7)11(13)14;8-4-1-2-5(7(10)11)6(3-4)9(12)13;1-2;/h1-3H,4H2;1-3H,4H2,(H,12,13,14);3-5H,2H2,1H3;1-3H,(H,10,11);1-2H3;1H4
InChIKeyWEBBJFSBQJQDJC-UHFFFAOYSA-N
MW953.87 g/mol
LogP12.02
Rot. Bonds7

About 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane

7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane (PubChem CID 161478638) has the molecular formula C37H33Cl7N6O9 and a molecular weight of 953.87 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane
PubChem CID161478638
Molecular FormulaC37H33Cl7N6O9
Molecular Weight953.87 g/mol
Exact Mass950.01
IUPAC Name7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane
SMILESC.CC.CCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-].ClCc1nc(Cl)c2ccc(Cl)cc2n1.O=C(O)c1ccc(Cl)cc1[N+](=O)[O-].O=c1[nH]c(CCl)nc2cc(Cl)ccc12
InChIInChI=1S/C9H5Cl3N2.C9H6Cl2N2O.C9H8ClNO4.C7H4ClNO4.C2H6.CH4/c10-4-8-13-7-3-5(11)1-2-6(7)9(12)14-8;10-4-8-12-7-3-5(11)1-2-6(7)9(14)13-8;1-2-15-9(12)7-4-3-6(10)5-8(7)11(13)14;8-4-1-2-5(7(10)11)6(3-4)9(12)13;1-2;/h1-3H,4H2;1-3H,4H2,(H,12,13,14);3-5H,2H2,1H3;1-3H,(H,10,11);1-2H3;1H4
InChIKeyWEBBJFSBQJQDJC-UHFFFAOYSA-N
XLogP12.02
TPSA221.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.87
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane?
The IUPAC name of 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane (CID 161478638) is 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane?
The canonical SMILES for 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane is C.CC.CCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-].ClCc1nc(Cl)c2ccc(Cl)cc2n1.O=C(O)c1ccc(Cl)cc1[N+](=O)[O-].O=c1[nH]c(CCl)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane?
The InChIKey is WEBBJFSBQJQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N2.C9H6Cl2N2O.C9H8ClNO4.C7H4ClNO4.C2H6.CH4/c10-4-8-13-7-3-5(11)1-2-6(7)9(12)14-8;10-4-8-12-7-3-5(11)1-2-6(7)9(14)13-8;1-2-15-9(12)7-4-3-6(10)5-8(7)11(13)14;8-4-1-2-5(7(10)11)6(3-4)9(12)13;1-2;/h1-3H,4H2;1-3H,4H2,(H,12,13,14);3-5H,2H2,1H3;1-3H,(H,10,11);1-2H3;1H4.
What are the key properties of 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane?
7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane has a molecular weight of 953.87 g/mol, XLogP of 12.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one;4-chloro-2-nitrobenzoic acid;4,7-dichloro-2-(chloromethyl)quinazoline;ethane;ethyl 4-chloro-2-nitrobenzoate;methane is sourced from PubChem (CID 161478638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).