N-(2-cyanoethyl)propanamide

C6H10N2O — CID 15723053

IUPACN-(2-cyanoethyl)propanamide
SMILESCCC(=O)NCCC#N
InChIInChI=1S/C6H10N2O/c1-2-6(9)8-5-3-4-7/h2-3,5H2,1H3,(H,8,9)
InChIKeyVCSXMVPQDMMPIF-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.43
Rot. Bonds3

About N-(2-cyanoethyl)propanamide

N-(2-cyanoethyl)propanamide (PubChem CID 15723053) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is N-(2-cyanoethyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)propanamide
PubChem CID15723053
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC NameN-(2-cyanoethyl)propanamide
SMILESCCC(=O)NCCC#N
InChIInChI=1S/C6H10N2O/c1-2-6(9)8-5-3-4-7/h2-3,5H2,1H3,(H,8,9)
InChIKeyVCSXMVPQDMMPIF-UHFFFAOYSA-N
XLogP0.43
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)propanamide (CID 15723053) is N-(2-cyanoethyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)propanamide is CCC(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)propanamide?
The InChIKey is VCSXMVPQDMMPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-2-6(9)8-5-3-4-7/h2-3,5H2,1H3,(H,8,9).
What are the key properties of N-(2-cyanoethyl)propanamide?
N-(2-cyanoethyl)propanamide has a molecular weight of 126.16 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)propanamide is sourced from PubChem (CID 15723053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).