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

C21H15N3O3 — CID 1415832

IUPAC3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H15N3O3/c1-14-5-4-6-17(13-14)23-20(15-9-11-16(12-10-15)24(26)27)22-19-8-3-2-7-18(19)21(23)25/h2-13H,1H3
InChIKeyTYTXHXXFDXVMSU-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.27
Rot. Bonds3

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

3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one (PubChem CID 1415832) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one
PubChem CID1415832
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H15N3O3/c1-14-5-4-6-17(13-14)23-20(15-9-11-16(12-10-15)24(26)27)22-19-8-3-2-7-18(19)21(23)25/h2-13H,1H3
InChIKeyTYTXHXXFDXVMSU-UHFFFAOYSA-N
XLogP4.27
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.27
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-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one (CID 1415832) is 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one is Cc1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is TYTXHXXFDXVMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-14-5-4-6-17(13-14)23-20(15-9-11-16(12-10-15)24(26)27)22-19-8-3-2-7-18(19)21(23)25/h2-13H,1H3.
What are the key properties of 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one?
3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 357.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 1415832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).