2-cyano-3-oxopentanamide

C6H8N2O2 — CID 174475780

IUPAC2-cyano-3-oxopentanamide
SMILESCCC(=O)C(C#N)C(N)=O
InChIInChI=1S/C6H8N2O2/c1-2-5(9)4(3-7)6(8)10/h4H,2H2,1H3,(H2,8,10)
InChIKeyIIKJJHOKVCLARF-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.41
Rot. Bonds3

About 2-cyano-3-oxopentanamide

2-cyano-3-oxopentanamide (PubChem CID 174475780) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-cyano-3-oxopentanamide.

Molecular Properties

Compound Name2-cyano-3-oxopentanamide
PubChem CID174475780
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name2-cyano-3-oxopentanamide
SMILESCCC(=O)C(C#N)C(N)=O
InChIInChI=1S/C6H8N2O2/c1-2-5(9)4(3-7)6(8)10/h4H,2H2,1H3,(H2,8,10)
InChIKeyIIKJJHOKVCLARF-UHFFFAOYSA-N
XLogP-0.41
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-dicyano-3-ethylpentanediamide
CID 10013275
2-chloro-3-oxopentanamide
CID 57232001
2-(diethylamino)-3-oxopentanenitrile
CID 22288438
2-propanoyloctanedinitrile
CID 86072023
(2S,4R)-2,4-dicyano-3-propylpentanediamide
CID 92532958
(2S)-2-cyano-3-oxobutanethioamide
CID 6932228
(4R)-4-amino-5-methylhexan-3-one
CID 88898778
propanamide;hydrate;hydrochloride
CID 19791604
(4S)-4-amino-5,5-dimethylhexan-3-one
CID 58054153
2-aminopentan-3-one
CID 10986165
2-cyanononanamide
CID 91478546
5-cyano-2-ethylhexanamide
CID 88878026

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxopentanamide?
The IUPAC name of 2-cyano-3-oxopentanamide (CID 174475780) is 2-cyano-3-oxopentanamide.
What is the SMILES notation for 2-cyano-3-oxopentanamide?
The canonical SMILES for 2-cyano-3-oxopentanamide is CCC(=O)C(C#N)C(N)=O.
What is the InChIKey of 2-cyano-3-oxopentanamide?
The InChIKey is IIKJJHOKVCLARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-5(9)4(3-7)6(8)10/h4H,2H2,1H3,(H2,8,10).
What are the key properties of 2-cyano-3-oxopentanamide?
2-cyano-3-oxopentanamide has a molecular weight of 140.14 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxopentanamide is sourced from PubChem (CID 174475780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).