3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one

C17H15N3O4 — CID 1463482

IUPAC3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCOc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C17H15N3O4/c1-11-18-16-8-5-13(20(22)23)9-15(16)17(21)19(11)10-12-3-6-14(24-2)7-4-12/h3-9H,10H2,1-2H3
InChIKeyQWAHJGASLBQDNO-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.67
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one

3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one (PubChem CID 1463482) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
PubChem CID1463482
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCOc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C17H15N3O4/c1-11-18-16-8-5-13(20(22)23)9-15(16)17(21)19(11)10-12-3-6-14(24-2)7-4-12/h3-9H,10H2,1-2H3
InChIKeyQWAHJGASLBQDNO-UHFFFAOYSA-N
XLogP2.67
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one (CID 1463482) is 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one is COc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The InChIKey is QWAHJGASLBQDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-11-18-16-8-5-13(20(22)23)9-15(16)17(21)19(11)10-12-3-6-14(24-2)7-4-12/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one has a molecular weight of 325.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-one is sourced from PubChem (CID 1463482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).