3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one

C20H12ClN3O3 — CID 1417209

IUPAC3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2[N+](=O)[O-])n1-c1ccccc1Cl
InChIInChI=1S/C20H12ClN3O3/c21-15-9-3-6-12-18(15)23-19(14-8-2-5-11-17(14)24(26)27)22-16-10-4-1-7-13(16)20(23)25/h1-12H
InChIKeyMCNMIAISCKUBSS-UHFFFAOYSA-N
MW377.79 g/mol
LogP4.61
Rot. Bonds3

About 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one

3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one (PubChem CID 1417209) has the molecular formula C20H12ClN3O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
PubChem CID1417209
Molecular FormulaC20H12ClN3O3
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2[N+](=O)[O-])n1-c1ccccc1Cl
InChIInChI=1S/C20H12ClN3O3/c21-15-9-3-6-12-18(15)23-19(14-8-2-5-11-17(14)24(26)27)22-16-10-4-1-7-13(16)20(23)25/h1-12H
InChIKeyMCNMIAISCKUBSS-UHFFFAOYSA-N
XLogP4.61
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 54.61
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-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one (CID 1417209) is 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2[N+](=O)[O-])n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one?
The InChIKey is MCNMIAISCKUBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3/c21-15-9-3-6-12-18(15)23-19(14-8-2-5-11-17(14)24(26)27)22-16-10-4-1-7-13(16)20(23)25/h1-12H.
What are the key properties of 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one?
3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one has a molecular weight of 377.79 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 1417209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).