7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one

C15H11ClN4O3 — CID 137289174

IUPAC7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C15H11ClN4O3/c16-10-3-1-9(2-4-10)7-17-13-6-12-11(5-14(13)20(22)23)15(21)19-8-18-12/h1-6,8,17H,7H2,(H,18,19,21)
InChIKeyITACSYIQDSAGQQ-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.10
Rot. Bonds4

About 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one

7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137289174) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137289174
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C15H11ClN4O3/c16-10-3-1-9(2-4-10)7-17-13-6-12-11(5-14(13)20(22)23)15(21)19-8-18-12/h1-6,8,17H,7H2,(H,18,19,21)
InChIKeyITACSYIQDSAGQQ-UHFFFAOYSA-N
XLogP3.10
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
CID 137316824
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one (CID 137289174) is 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is ITACSYIQDSAGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c16-10-3-1-9(2-4-10)7-17-13-6-12-11(5-14(13)20(22)23)15(21)19-8-18-12/h1-6,8,17H,7H2,(H,18,19,21).
What are the key properties of 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 330.73 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137289174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).