(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one

C17H14ClN3O3 — CID 9012094

IUPAC(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1C1CC1
InChIInChI=1S/C17H14ClN3O3/c18-13-8-5-10(9-15(13)21(23)24)16-19-14-4-2-1-3-12(14)17(22)20(16)11-6-7-11/h1-5,8-9,11,16,19H,6-7H2/t16-/m0/s1
InChIKeyLGKIZYYJAWGXIG-INIZCTEOSA-N
MW343.77 g/mol
LogP3.98
Rot. Bonds3

About (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one

(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one (PubChem CID 9012094) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
PubChem CID9012094
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1C1CC1
InChIInChI=1S/C17H14ClN3O3/c18-13-8-5-10(9-15(13)21(23)24)16-19-14-4-2-1-3-12(14)17(22)20(16)11-6-7-11/h1-5,8-9,11,16,19H,6-7H2/t16-/m0/s1
InChIKeyLGKIZYYJAWGXIG-INIZCTEOSA-N
XLogP3.98
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
CID 19617499
(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
CID 51389127
2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 46613871
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2R)-3-cyclopropyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012085
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
CID 46803666
(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012026
4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate
CID 9012101
(2S)-3-cyclopropyl-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008606
(2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012114
(2S)-3-cyclopropyl-2-(3-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008682

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one (CID 9012094) is (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1C1CC1.
What is the InChIKey of (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
The InChIKey is LGKIZYYJAWGXIG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-13-8-5-10(9-15(13)21(23)24)16-19-14-4-2-1-3-12(14)17(22)20(16)11-6-7-11/h1-5,8-9,11,16,19H,6-7H2/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one has a molecular weight of 343.77 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).