N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide

C16H15ClN2O3 — CID 2914059

IUPACN-(2-chloro-5-nitrophenyl)-3-phenylbutanamide
SMILESCC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-11(12-5-3-2-4-6-12)9-16(20)18-15-10-13(19(21)22)7-8-14(15)17/h2-8,10-11H,9H2,1H3,(H,18,20)
InChIKeyNGKLPNAEINKCFJ-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.38
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide

N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide (PubChem CID 2914059) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-3-phenylbutanamide
PubChem CID2914059
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC NameN-(2-chloro-5-nitrophenyl)-3-phenylbutanamide
SMILESCC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-11(12-5-3-2-4-6-12)9-16(20)18-15-10-13(19(21)22)7-8-14(15)17/h2-8,10-11H,9H2,1H3,(H,18,20)
InChIKeyNGKLPNAEINKCFJ-UHFFFAOYSA-N
XLogP4.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide (CID 2914059) is N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide is CC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide?
The InChIKey is NGKLPNAEINKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-11(12-5-3-2-4-6-12)9-16(20)18-15-10-13(19(21)22)7-8-14(15)17/h2-8,10-11H,9H2,1H3,(H,18,20).
What are the key properties of N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide?
N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide has a molecular weight of 318.76 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-3-phenylbutanamide is sourced from PubChem (CID 2914059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).