(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile

C13H19N — CID 53470669

IUPAC(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile
SMILESCC1CC2C(C/C1=C/CC#N)C2(C)C
InChIInChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h5,9,11-12H,4,7-8H2,1-3H3/b10-5-
InChIKeyWHPKEUKLQUSZBC-YHYXMXQVSA-N
MW189.30 g/mol
LogP3.53
Rot. Bonds1

About (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile

(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile (PubChem CID 53470669) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile.

Molecular Properties

Compound Name(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile
PubChem CID53470669
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile
SMILESCC1CC2C(C/C1=C/CC#N)C2(C)C
InChIInChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h5,9,11-12H,4,7-8H2,1-3H3/b10-5-
InChIKeyWHPKEUKLQUSZBC-YHYXMXQVSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile?
The IUPAC name of (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile (CID 53470669) is (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile.
What is the SMILES notation for (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile?
The canonical SMILES for (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile is CC1CC2C(C/C1=C/CC#N)C2(C)C.
What is the InChIKey of (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile?
The InChIKey is WHPKEUKLQUSZBC-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h5,9,11-12H,4,7-8H2,1-3H3/b10-5-.
What are the key properties of (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile?
(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile has a molecular weight of 189.30 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile is sourced from PubChem (CID 53470669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).