2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile

C12H17N — CID 12555033

IUPAC2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCCCCC1(C#N)CC2C=CC1C2
InChIInChI=1S/C12H17N/c1-2-3-6-12(9-13)8-10-4-5-11(12)7-10/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyVQEZQBQEKHGVTO-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.28
Rot. Bonds3

About 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile

2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 12555033) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID12555033
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCCCCC1(C#N)CC2C=CC1C2
InChIInChI=1S/C12H17N/c1-2-3-6-12(9-13)8-10-4-5-11(12)7-10/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyVQEZQBQEKHGVTO-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-dibutylbicyclo[2.2.1]hept-2-ene
CID 21426205
(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
CID 20526495
(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol
CID 139996139
(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 102497052
5-chloro-5-propylbicyclo[2.2.1]hept-2-ene
CID 21396934
(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol
CID 131877927
2-pentan-2-ylbicyclo[2.2.1]hept-5-en-2-ol
CID 164650747
[2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate
CID 102393981
2-pentan-3-ylbicyclo[2.2.1]hept-5-en-2-ol
CID 164650746
[(1S,2R,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 15193955
2'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,1'-cyclopropane]
CID 91139857
(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)phosphane
CID 126626959

Frequently Asked Questions

What is the IUPAC name of 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 12555033) is 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile is CCCCC1(C#N)CC2C=CC1C2.
What is the InChIKey of 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is VQEZQBQEKHGVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-2-3-6-12(9-13)8-10-4-5-11(12)7-10/h4-5,10-11H,2-3,6-8H2,1H3.
What are the key properties of 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 175.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 12555033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).