(3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile

C17H19N — CID 171833742

IUPAC(3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile
SMILESCC1=C(c2ccccc2)CCC/C1=C(\C)CC#N
InChIInChI=1S/C17H19N/c1-13(11-12-18)16-9-6-10-17(14(16)2)15-7-4-3-5-8-15/h3-5,7-8H,6,9-11H2,1-2H3/b16-13-
InChIKeyODKOKKBOKBAIOZ-SSZFMOIBSA-N
MW237.35 g/mol
LogP4.87
Rot. Bonds2

About (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile

(3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile (PubChem CID 171833742) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile.

Molecular Properties

Compound Name(3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile
PubChem CID171833742
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name(3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile
SMILESCC1=C(c2ccccc2)CCC/C1=C(\C)CC#N
InChIInChI=1S/C17H19N/c1-13(11-12-18)16-9-6-10-17(14(16)2)15-7-4-3-5-8-15/h3-5,7-8H,6,9-11H2,1-2H3/b16-13-
InChIKeyODKOKKBOKBAIOZ-SSZFMOIBSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile?
The IUPAC name of (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile (CID 171833742) is (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile.
What is the SMILES notation for (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile?
The canonical SMILES for (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile is CC1=C(c2ccccc2)CCC/C1=C(\C)CC#N.
What is the InChIKey of (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile?
The InChIKey is ODKOKKBOKBAIOZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H19N/c1-13(11-12-18)16-9-6-10-17(14(16)2)15-7-4-3-5-8-15/h3-5,7-8H,6,9-11H2,1-2H3/b16-13-.
What are the key properties of (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile?
(3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile has a molecular weight of 237.35 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-methyl-3-phenylcyclohex-2-en-1-ylidene)butanenitrile is sourced from PubChem (CID 171833742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).