1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one

C22H17N3O3 — CID 13189072

IUPAC1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one
SMILESCc1ccccc1Cn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H17N3O3/c1-15-7-5-6-10-17(15)14-24-20-12-11-18(25(27)28)13-19(20)21(23-22(24)26)16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyVSCLLGGZIGRRRM-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.33
Rot. Bonds4

About 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one

1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one (PubChem CID 13189072) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one
PubChem CID13189072
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one
SMILESCc1ccccc1Cn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H17N3O3/c1-15-7-5-6-10-17(15)14-24-20-12-11-18(25(27)28)13-19(20)21(23-22(24)26)16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyVSCLLGGZIGRRRM-UHFFFAOYSA-N
XLogP4.33
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.33
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 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one?
The IUPAC name of 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one (CID 13189072) is 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one is Cc1ccccc1Cn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one?
The InChIKey is VSCLLGGZIGRRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-15-7-5-6-10-17(15)14-24-20-12-11-18(25(27)28)13-19(20)21(23-22(24)26)16-8-3-2-4-9-16/h2-13H,14H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one?
1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one has a molecular weight of 371.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-6-nitro-4-phenylquinazolin-2-one is sourced from PubChem (CID 13189072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).