(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one

C20H20ClN3O3 — CID 51389127

IUPAC(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1C1CCCCC1
InChIInChI=1S/C20H20ClN3O3/c21-16-11-10-13(12-18(16)24(26)27)19-22-17-9-5-4-8-15(17)20(25)23(19)14-6-2-1-3-7-14/h4-5,8-12,14,19,22H,1-3,6-7H2/t19-/m1/s1
InChIKeyOCZCZHJNPDOMPB-LJQANCHMSA-N
MW385.85 g/mol
LogP5.15
Rot. Bonds3

About (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one

(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one (PubChem CID 51389127) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
PubChem CID51389127
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1C1CCCCC1
InChIInChI=1S/C20H20ClN3O3/c21-16-11-10-13(12-18(16)24(26)27)19-22-17-9-5-4-8-15(17)20(25)23(19)14-6-2-1-3-7-14/h4-5,8-12,14,19,22H,1-3,6-7H2/t19-/m1/s1
InChIKeyOCZCZHJNPDOMPB-LJQANCHMSA-N
XLogP5.15
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.15
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'}

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Related Compounds

2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
CID 19617499
(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012094
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
2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
CID 46803666
(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
(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012026
3-cyclohexyl-2-(2,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one
CID 2927326
4-[(2R)-3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-6-nitrophenolate
CID 9012101
(2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012114
(2R)-3-cyclopentyl-2-pyridin-4-yl-1,2-dihydroquinazolin-4-one
CID 51454335

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one (CID 51389127) is (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1C1CCCCC1.
What is the InChIKey of (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one?
The InChIKey is OCZCZHJNPDOMPB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-16-11-10-13(12-18(16)24(26)27)19-22-17-9-5-4-8-15(17)20(25)23(19)14-6-2-1-3-7-14/h4-5,8-12,14,19,22H,1-3,6-7H2/t19-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one?
(2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one has a molecular weight of 385.85 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 51389127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).