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

C21H17N3O3 — CID 9011989

IUPAC(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O3/c1-14-7-6-8-15(13-14)23-20(17-10-3-5-12-19(17)24(26)27)22-18-11-4-2-9-16(18)21(23)25/h2-13,20,22H,1H3/t20-/m1/s1
InChIKeyXOXXNZVYDQYENM-HXUWFJFHSA-N
MW359.39 g/mol
LogP4.67
Rot. Bonds3

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

(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011989) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9011989
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O3/c1-14-7-6-8-15(13-14)23-20(17-10-3-5-12-19(17)24(26)27)22-18-11-4-2-9-16(18)21(23)25/h2-13,20,22H,1H3/t20-/m1/s1
InChIKeyXOXXNZVYDQYENM-HXUWFJFHSA-N
XLogP4.67
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.67
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

(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
(2S)-2-(2-bromophenyl)-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009305
(2R)-2-(2-hydroxy-3-methoxyphenyl)-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007882
(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29217332
(2S)-2-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009074
(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9012155
(2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 34852320
(2R)-3-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 7027466
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1104815
(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one
CID 52529927
(2R)-2-[5-(2-nitrophenyl)furan-2-yl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 999793

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 9011989) is (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is Cc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is XOXXNZVYDQYENM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-14-7-6-8-15(13-14)23-20(17-10-3-5-12-19(17)24(26)27)22-18-11-4-2-9-16(18)21(23)25/h2-13,20,22H,1H3/t20-/m1/s1.
What are the key properties of (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 359.39 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).