4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile

C15H15N — CID 71012723

IUPAC4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCc1ccc(C2=CC=C(C#N)CC2)cc1C
InChIInChI=1S/C15H15N/c1-11-3-6-15(9-12(11)2)14-7-4-13(10-16)5-8-14/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyYABNHJMTPSHDHH-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.93
Rot. Bonds1

About 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile

4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 71012723) has the molecular formula C15H15N and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID71012723
Molecular FormulaC15H15N
Molecular Weight209.29 g/mol
Exact Mass209.12
IUPAC Name4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCc1ccc(C2=CC=C(C#N)CC2)cc1C
InChIInChI=1S/C15H15N/c1-11-3-6-15(9-12(11)2)14-7-4-13(10-16)5-8-14/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyYABNHJMTPSHDHH-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile (CID 71012723) is 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile is Cc1ccc(C2=CC=C(C#N)CC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is YABNHJMTPSHDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N/c1-11-3-6-15(9-12(11)2)14-7-4-13(10-16)5-8-14/h3-4,6-7,9H,5,8H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile?
4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 71012723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).