2-(2-amino-3-oxopropyl)benzonitrile

C10H10N2O — CID 89390391

IUPAC2-(2-amino-3-oxopropyl)benzonitrile
SMILESN#Cc1ccccc1CC(N)C=O
InChIInChI=1S/C10H10N2O/c11-6-9-4-2-1-3-8(9)5-10(12)7-13/h1-4,7,10H,5,12H2
InChIKeyMJFGROPUGVWTHY-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.63
Rot. Bonds3

About 2-(2-amino-3-oxopropyl)benzonitrile

2-(2-amino-3-oxopropyl)benzonitrile (PubChem CID 89390391) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(2-amino-3-oxopropyl)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-3-oxopropyl)benzonitrile
PubChem CID89390391
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name2-(2-amino-3-oxopropyl)benzonitrile
SMILESN#Cc1ccccc1CC(N)C=O
InChIInChI=1S/C10H10N2O/c11-6-9-4-2-1-3-8(9)5-10(12)7-13/h1-4,7,10H,5,12H2
InChIKeyMJFGROPUGVWTHY-UHFFFAOYSA-N
XLogP0.63
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-oxopropyl)benzonitrile?
The IUPAC name of 2-(2-amino-3-oxopropyl)benzonitrile (CID 89390391) is 2-(2-amino-3-oxopropyl)benzonitrile.
What is the SMILES notation for 2-(2-amino-3-oxopropyl)benzonitrile?
The canonical SMILES for 2-(2-amino-3-oxopropyl)benzonitrile is N#Cc1ccccc1CC(N)C=O.
What is the InChIKey of 2-(2-amino-3-oxopropyl)benzonitrile?
The InChIKey is MJFGROPUGVWTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c11-6-9-4-2-1-3-8(9)5-10(12)7-13/h1-4,7,10H,5,12H2.
What are the key properties of 2-(2-amino-3-oxopropyl)benzonitrile?
2-(2-amino-3-oxopropyl)benzonitrile has a molecular weight of 174.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-oxopropyl)benzonitrile is sourced from PubChem (CID 89390391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).