1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one

C21H21N3O3 — CID 13189063

IUPAC1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1CC1CCCCC1
InChIInChI=1S/C21H21N3O3/c25-21-22-20(16-9-5-2-6-10-16)18-13-17(24(26)27)11-12-19(18)23(21)14-15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8,14H2
InChIKeyQEJDKDAVMNFUCI-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.55
Rot. Bonds4

About 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one

1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one (PubChem CID 13189063) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one
PubChem CID13189063
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1CC1CCCCC1
InChIInChI=1S/C21H21N3O3/c25-21-22-20(16-9-5-2-6-10-16)18-13-17(24(26)27)11-12-19(18)23(21)14-15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8,14H2
InChIKeyQEJDKDAVMNFUCI-UHFFFAOYSA-N
XLogP4.55
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.55
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-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one (CID 13189063) is 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one is O=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one?
The InChIKey is QEJDKDAVMNFUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21-22-20(16-9-5-2-6-10-16)18-13-17(24(26)27)11-12-19(18)23(21)14-15-7-3-1-4-8-15/h2,5-6,9-13,15H,1,3-4,7-8,14H2.
What are the key properties of 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one?
1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one has a molecular weight of 363.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-6-nitro-4-phenylquinazolin-2-one is sourced from PubChem (CID 13189063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).