3-chloro-N-cyanopropanamide

C4H5ClN2O — CID 79204302

IUPAC3-chloro-N-cyanopropanamide
SMILESN#CNC(=O)CCCl
InChIInChI=1S/C4H5ClN2O/c5-2-1-4(8)7-3-6/h1-2H2,(H,7,8)
InChIKeyVKJCNOTZKNYMOM-UHFFFAOYSA-N
MW132.55 g/mol
LogP0.21
Rot. Bonds2

About 3-chloro-N-cyanopropanamide

3-chloro-N-cyanopropanamide (PubChem CID 79204302) has the molecular formula C4H5ClN2O and a molecular weight of 132.55 g/mol. Its IUPAC name is 3-chloro-N-cyanopropanamide.

Molecular Properties

Compound Name3-chloro-N-cyanopropanamide
PubChem CID79204302
Molecular FormulaC4H5ClN2O
Molecular Weight132.55 g/mol
Exact Mass132.01
IUPAC Name3-chloro-N-cyanopropanamide
SMILESN#CNC(=O)CCCl
InChIInChI=1S/C4H5ClN2O/c5-2-1-4(8)7-3-6/h1-2H2,(H,7,8)
InChIKeyVKJCNOTZKNYMOM-UHFFFAOYSA-N
XLogP0.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N,3-dichloropropanamide
CID 12663090
N-cyanododecanamide;zinc
CID 88641506
N-bromo-3-chloropropanamide
CID 130655792
5-amino-N-cyanohexanamide
CID 82852451
N-cyano-2-methylsulfonylacetamide
CID 79194963
(3R)-N-cyano-3-methylpentanamide
CID 153396008
N-cyano-2-(cyclopropylamino)acetamide
CID 79194545
N-cyano-3-(4-methylphenyl)sulfanylpropanamide
CID 79194035
3-chloro-N-[3-(3-chloropropanoylamino)-2,2-dimethylpropyl]propanamide
CID 4135025
N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide
CID 54343372
methyl N-(3-chloropropanoyl)carbamate
CID 131133799
3-(3-aminophenyl)-N-cyanopropanamide
CID 115341549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyanopropanamide?
The IUPAC name of 3-chloro-N-cyanopropanamide (CID 79204302) is 3-chloro-N-cyanopropanamide.
What is the SMILES notation for 3-chloro-N-cyanopropanamide?
The canonical SMILES for 3-chloro-N-cyanopropanamide is N#CNC(=O)CCCl.
What is the InChIKey of 3-chloro-N-cyanopropanamide?
The InChIKey is VKJCNOTZKNYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O/c5-2-1-4(8)7-3-6/h1-2H2,(H,7,8).
What are the key properties of 3-chloro-N-cyanopropanamide?
3-chloro-N-cyanopropanamide has a molecular weight of 132.55 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyanopropanamide is sourced from PubChem (CID 79204302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).