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

C22H16ClN3O3 — CID 1174088

IUPAC3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClN3O3/c1-14-24-21-11-10-17(26(28)29)12-19(21)22(27)25(14)13-15-6-8-16(9-7-15)18-4-2-3-5-20(18)23/h2-12H,13H2,1H3
InChIKeyLMQCXHXXFWGMJH-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.98
Rot. Bonds4

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

3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one (PubChem CID 1174088) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
PubChem CID1174088
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClN3O3/c1-14-24-21-11-10-17(26(28)29)12-19(21)22(27)25(14)13-15-6-8-16(9-7-15)18-4-2-3-5-20(18)23/h2-12H,13H2,1H3
InChIKeyLMQCXHXXFWGMJH-UHFFFAOYSA-N
XLogP4.98
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one?
The IUPAC name of 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one (CID 1174088) is 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one is Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one?
The InChIKey is LMQCXHXXFWGMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-14-24-21-11-10-17(26(28)29)12-19(21)22(27)25(14)13-15-6-8-16(9-7-15)18-4-2-3-5-20(18)23/h2-12H,13H2,1H3.
What are the key properties of 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one?
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one has a molecular weight of 405.84 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one is sourced from PubChem (CID 1174088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).