3-(2-iminopentyl)benzonitrile

C12H14N2 — CID 174650281

IUPAC3-(2-iminopentyl)benzonitrile
SMILES[H]/N=C(\CCC)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2/c1-2-4-12(14)8-10-5-3-6-11(7-10)9-13/h3,5-7,14H,2,4,8H2,1H3/b14-12+
InChIKeyMKUXITKZNPXVNP-WYMLVPIESA-N
MW186.26 g/mol
LogP2.92
Rot. Bonds4

About 3-(2-iminopentyl)benzonitrile

3-(2-iminopentyl)benzonitrile (PubChem CID 174650281) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-(2-iminopentyl)benzonitrile.

Molecular Properties

Compound Name3-(2-iminopentyl)benzonitrile
PubChem CID174650281
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-(2-iminopentyl)benzonitrile
SMILES[H]/N=C(\CCC)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2/c1-2-4-12(14)8-10-5-3-6-11(7-10)9-13/h3,5-7,14H,2,4,8H2,1H3/b14-12+
InChIKeyMKUXITKZNPXVNP-WYMLVPIESA-N
XLogP2.92
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-propylbenzonitrile
CID 18415311
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile
CID 82164702
3-(2-methylpropyl)benzonitrile
CID 19024755
3-(pentylsulfinylmethyl)benzonitrile
CID 103912051

Frequently Asked Questions

What is the IUPAC name of 3-(2-iminopentyl)benzonitrile?
The IUPAC name of 3-(2-iminopentyl)benzonitrile (CID 174650281) is 3-(2-iminopentyl)benzonitrile.
What is the SMILES notation for 3-(2-iminopentyl)benzonitrile?
The canonical SMILES for 3-(2-iminopentyl)benzonitrile is [H]/N=C(\CCC)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-iminopentyl)benzonitrile?
The InChIKey is MKUXITKZNPXVNP-WYMLVPIESA-N. The full InChI is InChI=1S/C12H14N2/c1-2-4-12(14)8-10-5-3-6-11(7-10)9-13/h3,5-7,14H,2,4,8H2,1H3/b14-12+.
What are the key properties of 3-(2-iminopentyl)benzonitrile?
3-(2-iminopentyl)benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iminopentyl)benzonitrile is sourced from PubChem (CID 174650281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).