1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one

C20H19N3O3 — CID 13189064

IUPAC1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C1CCCCC1
InChIInChI=1S/C20H19N3O3/c24-20-21-19(14-7-3-1-4-8-14)17-13-16(23(25)26)11-12-18(17)22(20)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2
InChIKeyITJCFGYRPCGJJG-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.48
Rot. Bonds3

About 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one

1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one (PubChem CID 13189064) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one.

Molecular Properties

Compound Name1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one
PubChem CID13189064
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C1CCCCC1
InChIInChI=1S/C20H19N3O3/c24-20-21-19(14-7-3-1-4-8-14)17-13-16(23(25)26)11-12-18(17)22(20)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2
InChIKeyITJCFGYRPCGJJG-UHFFFAOYSA-N
XLogP4.48
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.48
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-cyclohexyl-6-nitro-4-phenylquinazolin-2-one?
The IUPAC name of 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one (CID 13189064) is 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one.
What is the SMILES notation for 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one?
The canonical SMILES for 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one is O=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one?
The InChIKey is ITJCFGYRPCGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-20-21-19(14-7-3-1-4-8-14)17-13-16(23(25)26)11-12-18(17)22(20)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2.
What are the key properties of 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one?
1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one has a molecular weight of 349.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-nitro-4-phenylquinazolin-2-one is sourced from PubChem (CID 13189064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).