2-chloro-N-(cyanomethyl)propanamide

C5H7ClN2O — CID 23467277

IUPAC2-chloro-N-(cyanomethyl)propanamide
SMILESCC(Cl)C(=O)NCC#N
InChIInChI=1S/C5H7ClN2O/c1-4(6)5(9)8-3-2-7/h4H,3H2,1H3,(H,8,9)
InChIKeyUCTVRASPSKGXDD-UHFFFAOYSA-N
MW146.58 g/mol
LogP0.25
Rot. Bonds2

About 2-chloro-N-(cyanomethyl)propanamide

2-chloro-N-(cyanomethyl)propanamide (PubChem CID 23467277) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)propanamide
PubChem CID23467277
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC Name2-chloro-N-(cyanomethyl)propanamide
SMILESCC(Cl)C(=O)NCC#N
InChIInChI=1S/C5H7ClN2O/c1-4(6)5(9)8-3-2-7/h4H,3H2,1H3,(H,8,9)
InChIKeyUCTVRASPSKGXDD-UHFFFAOYSA-N
XLogP0.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyanomethyl)propanamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)propanamide (CID 23467277) is 2-chloro-N-(cyanomethyl)propanamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)propanamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)propanamide is CC(Cl)C(=O)NCC#N.
What is the InChIKey of 2-chloro-N-(cyanomethyl)propanamide?
The InChIKey is UCTVRASPSKGXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O/c1-4(6)5(9)8-3-2-7/h4H,3H2,1H3,(H,8,9).
What are the key properties of 2-chloro-N-(cyanomethyl)propanamide?
2-chloro-N-(cyanomethyl)propanamide has a molecular weight of 146.58 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)propanamide is sourced from PubChem (CID 23467277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).