4-(3-cyanopropyl)benzonitrile

C11H10N2 — CID 83927462

IUPAC4-(3-cyanopropyl)benzonitrile
SMILESN#CCCCc1ccc(C#N)cc1
InChIInChI=1S/C11H10N2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7H,1-3H2
InChIKeyDNZSQGGDRZNWEP-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.40
Rot. Bonds3

About 4-(3-cyanopropyl)benzonitrile

4-(3-cyanopropyl)benzonitrile (PubChem CID 83927462) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(3-cyanopropyl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyanopropyl)benzonitrile
PubChem CID83927462
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name4-(3-cyanopropyl)benzonitrile
SMILESN#CCCCc1ccc(C#N)cc1
InChIInChI=1S/C11H10N2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7H,1-3H2
InChIKeyDNZSQGGDRZNWEP-UHFFFAOYSA-N
XLogP2.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-cyanopropyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
4-[4-(bromomethyl)phenyl]butanenitrile
CID 22616137
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-heptylbenzonitrile
CID 575863
4-(5-aminopentyl)benzonitrile
CID 19004238
4-(4-aminopentyl)benzonitrile
CID 83927457
4-(2-hydroxyethyl)benzonitrile
CID 2800815
5-(4-aminophenyl)pentanenitrile
CID 13350835
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
4-(4-aminohexyl)benzonitrile
CID 83927455
4-[3-[4-(dimethylamino)phenyl]propyl]benzonitrile
CID 71380052
4-hex-5-enylbenzonitrile
CID 582246

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanopropyl)benzonitrile?
The IUPAC name of 4-(3-cyanopropyl)benzonitrile (CID 83927462) is 4-(3-cyanopropyl)benzonitrile.
What is the SMILES notation for 4-(3-cyanopropyl)benzonitrile?
The canonical SMILES for 4-(3-cyanopropyl)benzonitrile is N#CCCCc1ccc(C#N)cc1.
What is the InChIKey of 4-(3-cyanopropyl)benzonitrile?
The InChIKey is DNZSQGGDRZNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7H,1-3H2.
What are the key properties of 4-(3-cyanopropyl)benzonitrile?
4-(3-cyanopropyl)benzonitrile has a molecular weight of 170.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopropyl)benzonitrile is sourced from PubChem (CID 83927462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).