3-cyano-N-(3-oxopropyl)benzamide

C11H10N2O2 — CID 166591775

IUPAC3-cyano-N-(3-oxopropyl)benzamide
SMILESN#Cc1cccc(C(=O)NCCC=O)c1
InChIInChI=1S/C11H10N2O2/c12-8-9-3-1-4-10(7-9)11(15)13-5-2-6-14/h1,3-4,6-7H,2,5H2,(H,13,15)
InChIKeyJBWYCZMWFQFESA-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.88
Rot. Bonds4

About 3-cyano-N-(3-oxopropyl)benzamide

3-cyano-N-(3-oxopropyl)benzamide (PubChem CID 166591775) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-cyano-N-(3-oxopropyl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(3-oxopropyl)benzamide
PubChem CID166591775
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-cyano-N-(3-oxopropyl)benzamide
SMILESN#Cc1cccc(C(=O)NCCC=O)c1
InChIInChI=1S/C11H10N2O2/c12-8-9-3-1-4-10(7-9)11(15)13-5-2-6-14/h1,3-4,6-7H,2,5H2,(H,13,15)
InChIKeyJBWYCZMWFQFESA-UHFFFAOYSA-N
XLogP0.88
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
3-cyano-N-prop-2-enylbenzamide
CID 24701030
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-[2-(2-hydroxyphenyl)ethyl]benzamide
CID 110605229
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
N-(2-azidoethyl)-3-cyanobenzamide
CID 61343052
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-oxopropyl)benzamide?
The IUPAC name of 3-cyano-N-(3-oxopropyl)benzamide (CID 166591775) is 3-cyano-N-(3-oxopropyl)benzamide.
What is the SMILES notation for 3-cyano-N-(3-oxopropyl)benzamide?
The canonical SMILES for 3-cyano-N-(3-oxopropyl)benzamide is N#Cc1cccc(C(=O)NCCC=O)c1.
What is the InChIKey of 3-cyano-N-(3-oxopropyl)benzamide?
The InChIKey is JBWYCZMWFQFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-8-9-3-1-4-10(7-9)11(15)13-5-2-6-14/h1,3-4,6-7H,2,5H2,(H,13,15).
What are the key properties of 3-cyano-N-(3-oxopropyl)benzamide?
3-cyano-N-(3-oxopropyl)benzamide has a molecular weight of 202.21 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-oxopropyl)benzamide is sourced from PubChem (CID 166591775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).