3-chloro-N-(1-cyanobutan-2-yl)propanamide

C8H13ClN2O — CID 62648289

IUPAC3-chloro-N-(1-cyanobutan-2-yl)propanamide
SMILESCCC(CC#N)NC(=O)CCCl
InChIInChI=1S/C8H13ClN2O/c1-2-7(4-6-10)11-8(12)3-5-9/h7H,2-5H2,1H3,(H,11,12)
InChIKeyLXPKYMZJCFQMPM-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.42
Rot. Bonds5

About 3-chloro-N-(1-cyanobutan-2-yl)propanamide

3-chloro-N-(1-cyanobutan-2-yl)propanamide (PubChem CID 62648289) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanobutan-2-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanobutan-2-yl)propanamide
PubChem CID62648289
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name3-chloro-N-(1-cyanobutan-2-yl)propanamide
SMILESCCC(CC#N)NC(=O)CCCl
InChIInChI=1S/C8H13ClN2O/c1-2-7(4-6-10)11-8(12)3-5-9/h7H,2-5H2,1H3,(H,11,12)
InChIKeyLXPKYMZJCFQMPM-UHFFFAOYSA-N
XLogP1.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-N-(1-cyanobutan-2-yl)propanamide 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 3-chloro-N-(1-cyanobutan-2-yl)propanamide?
The IUPAC name of 3-chloro-N-(1-cyanobutan-2-yl)propanamide (CID 62648289) is 3-chloro-N-(1-cyanobutan-2-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(1-cyanobutan-2-yl)propanamide?
The canonical SMILES for 3-chloro-N-(1-cyanobutan-2-yl)propanamide is CCC(CC#N)NC(=O)CCCl.
What is the InChIKey of 3-chloro-N-(1-cyanobutan-2-yl)propanamide?
The InChIKey is LXPKYMZJCFQMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-2-7(4-6-10)11-8(12)3-5-9/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-chloro-N-(1-cyanobutan-2-yl)propanamide?
3-chloro-N-(1-cyanobutan-2-yl)propanamide has a molecular weight of 188.66 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanobutan-2-yl)propanamide is sourced from PubChem (CID 62648289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).