4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one

C21H21N3O3 — CID 2870345

IUPAC4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one
SMILESO=c1c([N+](=O)[O-])c(NC2CCCCC2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c25-21-20(24(26)27)19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)23(21)16-11-5-2-6-12-16/h2,5-8,11-15,22H,1,3-4,9-10H2
InChIKeyOCZBTHBSSBEIIG-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.64
Rot. Bonds4

About 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one

4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one (PubChem CID 2870345) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one.

Molecular Properties

Compound Name4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one
PubChem CID2870345
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one
SMILESO=c1c([N+](=O)[O-])c(NC2CCCCC2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c25-21-20(24(26)27)19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)23(21)16-11-5-2-6-12-16/h2,5-8,11-15,22H,1,3-4,9-10H2
InChIKeyOCZBTHBSSBEIIG-UHFFFAOYSA-N
XLogP4.64
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
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 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one?
The IUPAC name of 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one (CID 2870345) is 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one.
What is the SMILES notation for 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one?
The canonical SMILES for 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one is O=c1c([N+](=O)[O-])c(NC2CCCCC2)c2ccccc2n1-c1ccccc1.
What is the InChIKey of 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one?
The InChIKey is OCZBTHBSSBEIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21-20(24(26)27)19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)23(21)16-11-5-2-6-12-16/h2,5-8,11-15,22H,1,3-4,9-10H2.
What are the key properties of 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one?
4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one has a molecular weight of 363.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-3-nitro-1-phenylquinolin-2-one is sourced from PubChem (CID 2870345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).