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

C15H12ClN3O3 — CID 46613871

IUPAC2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
SMILESCN1C(=O)c2ccccc2NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O3/c1-18-14(9-6-7-11(16)13(8-9)19(21)22)17-12-5-3-2-4-10(12)15(18)20/h2-8,14,17H,1H3
InChIKeyNBTLZZAASGOVTJ-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.44
Rot. Bonds2

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

2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one (PubChem CID 46613871) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
PubChem CID46613871
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
SMILESCN1C(=O)c2ccccc2NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O3/c1-18-14(9-6-7-11(16)13(8-9)19(21)22)17-12-5-3-2-4-10(12)15(18)20/h2-8,14,17H,1H3
InChIKeyNBTLZZAASGOVTJ-UHFFFAOYSA-N
XLogP3.44
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.44
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

(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 26490904
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012094
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
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-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915125
(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 9011805
(2S)-2-(3,4-dichlorophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 875044
(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9012057
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one (CID 46613871) is 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one is CN1C(=O)c2ccccc2NC1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
The InChIKey is NBTLZZAASGOVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-18-14(9-6-7-11(16)13(8-9)19(21)22)17-12-5-3-2-4-10(12)15(18)20/h2-8,14,17H,1H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one has a molecular weight of 317.73 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 46613871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).