3-[N-(3-oxopropyl)anilino]propanenitrile

C12H14N2O — CID 63040161

IUPAC3-[N-(3-oxopropyl)anilino]propanenitrile
SMILESN#CCCN(CCC=O)c1ccccc1
InChIInChI=1S/C12H14N2O/c13-8-4-9-14(10-5-11-15)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,9-10H2
InChIKeyWGIPIMYWIARYCS-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.00
Rot. Bonds6

About 3-[N-(3-oxopropyl)anilino]propanenitrile

3-[N-(3-oxopropyl)anilino]propanenitrile (PubChem CID 63040161) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-[N-(3-oxopropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(3-oxopropyl)anilino]propanenitrile
PubChem CID63040161
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-[N-(3-oxopropyl)anilino]propanenitrile
SMILESN#CCCN(CCC=O)c1ccccc1
InChIInChI=1S/C12H14N2O/c13-8-4-9-14(10-5-11-15)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,9-10H2
InChIKeyWGIPIMYWIARYCS-UHFFFAOYSA-N
XLogP2.00
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-hept-6-enylanilino)propanenitrile
CID 107007214
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
5-[N-(2-cyanoethyl)anilino]pentanehydrazide
CID 63570456
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
CID 64537136
3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile
CID 79569757
3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile
CID 21484933
3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
CID 63628601
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-oxopropyl)anilino]propanenitrile?
The IUPAC name of 3-[N-(3-oxopropyl)anilino]propanenitrile (CID 63040161) is 3-[N-(3-oxopropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-(3-oxopropyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-(3-oxopropyl)anilino]propanenitrile is N#CCCN(CCC=O)c1ccccc1.
What is the InChIKey of 3-[N-(3-oxopropyl)anilino]propanenitrile?
The InChIKey is WGIPIMYWIARYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-8-4-9-14(10-5-11-15)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,9-10H2.
What are the key properties of 3-[N-(3-oxopropyl)anilino]propanenitrile?
3-[N-(3-oxopropyl)anilino]propanenitrile has a molecular weight of 202.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-oxopropyl)anilino]propanenitrile is sourced from PubChem (CID 63040161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).