3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one

C16H13N3O4 — CID 754088

IUPAC3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one
SMILESCOc1ccc(-n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(23-2)9-15(14)19(21)22/h3-9H,1-2H3
InChIKeyAMKHIGNMZSQPHB-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.61
Rot. Bonds3

About 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one

3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one (PubChem CID 754088) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one
PubChem CID754088
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one
SMILESCOc1ccc(-n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(23-2)9-15(14)19(21)22/h3-9H,1-2H3
InChIKeyAMKHIGNMZSQPHB-UHFFFAOYSA-N
XLogP2.61
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(4-methoxy-2-nitrophenyl)benzamide
CID 274249
3-(2-Methoxy-4-nitrophenyl)-2-methyl-4(3H)-quinazolinone
CID 63339
3-(4-Methoxy-2-nitro-phenyl)-3H-quinazolin-4-one
CID 686133
3-(4-Methoxyphenyl)-2-methyl-4(3H)-quinazolinone
CID 63137
3-(3-methoxyphenyl)-2-[2-(3-methylphenyl)vinyl]-4(3H)-quinazolinone
CID 5912549
3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4(3H)-one
CID 12005066
3-(3-methoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4(3H)-one
CID 16000278
Ethyl 4-{[3-(3-methoxyphenyl)-6-nitro-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}piperazine-1-carboxylate
CID 16193136
3-(4-Methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 57339122
(E)-2-((1,4-dimethylpiperazin-2-ylidene)amino)-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 71301450
3-(3-Methoxyphenyl)-2-methylquinazolin-4-one
CID 657815
3-(4-Ethoxyphenyl)-2-methyl-4(3H)-quinazolinone
CID 63116

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one?
The IUPAC name of 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one (CID 754088) is 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one.
What is the SMILES notation for 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one?
The canonical SMILES for 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one is COc1ccc(-n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one?
The InChIKey is AMKHIGNMZSQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(23-2)9-15(14)19(21)22/h3-9H,1-2H3.
What are the key properties of 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one?
3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one has a molecular weight of 311.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one is sourced from PubChem (CID 754088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).