(E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile

C11H15N — CID 53471238

IUPAC(E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile
SMILESC/C(=C\C#N)C1CC2CCC1C2
InChIInChI=1S/C11H15N/c1-8(4-5-12)11-7-9-2-3-10(11)6-9/h4,9-11H,2-3,6-7H2,1H3/b8-4+
InChIKeyMABXILJZMXOERV-XBXARRHUSA-N
MW161.25 g/mol
LogP2.89
Rot. Bonds1

About (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile

(E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile (PubChem CID 53471238) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile
PubChem CID53471238
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile
SMILESC/C(=C\C#N)C1CC2CCC1C2
InChIInChI=1S/C11H15N/c1-8(4-5-12)11-7-9-2-3-10(11)6-9/h4,9-11H,2-3,6-7H2,1H3/b8-4+
InChIKeyMABXILJZMXOERV-XBXARRHUSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365135
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
2-[4-(bicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]propanenitrile
CID 63337376
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 61365930
bicyclo[2.2.1]heptan-2-ol;ethane
CID 143739215
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbohydrazide
CID 6993760
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]cyanamide
CID 55287804
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile?
The IUPAC name of (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile (CID 53471238) is (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile?
The canonical SMILES for (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile is C/C(=C\C#N)C1CC2CCC1C2.
What is the InChIKey of (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile?
The InChIKey is MABXILJZMXOERV-XBXARRHUSA-N. The full InChI is InChI=1S/C11H15N/c1-8(4-5-12)11-7-9-2-3-10(11)6-9/h4,9-11H,2-3,6-7H2,1H3/b8-4+.
What are the key properties of (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile?
(E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile has a molecular weight of 161.25 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bicyclo[2.2.1]heptanyl)but-2-enenitrile is sourced from PubChem (CID 53471238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).