6-(2-methylphenyl)hept-6-enenitrile

C14H17N — CID 175496143

IUPAC6-(2-methylphenyl)hept-6-enenitrile
SMILESC=C(CCCCC#N)c1ccccc1C
InChIInChI=1S/C14H17N/c1-12(8-4-3-7-11-15)14-10-6-5-9-13(14)2/h5-6,9-10H,1,3-4,7-8H2,2H3
InChIKeyYHWFMMBTFIDEOR-UHFFFAOYSA-N
MW199.30 g/mol
LogP4.09
Rot. Bonds5

About 6-(2-methylphenyl)hept-6-enenitrile

6-(2-methylphenyl)hept-6-enenitrile (PubChem CID 175496143) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 6-(2-methylphenyl)hept-6-enenitrile.

Molecular Properties

Compound Name6-(2-methylphenyl)hept-6-enenitrile
PubChem CID175496143
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name6-(2-methylphenyl)hept-6-enenitrile
SMILESC=C(CCCCC#N)c1ccccc1C
InChIInChI=1S/C14H17N/c1-12(8-4-3-7-11-15)14-10-6-5-9-13(14)2/h5-6,9-10H,1,3-4,7-8H2,2H3
InChIKeyYHWFMMBTFIDEOR-UHFFFAOYSA-N
XLogP4.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)hept-6-enenitrile?
The IUPAC name of 6-(2-methylphenyl)hept-6-enenitrile (CID 175496143) is 6-(2-methylphenyl)hept-6-enenitrile.
What is the SMILES notation for 6-(2-methylphenyl)hept-6-enenitrile?
The canonical SMILES for 6-(2-methylphenyl)hept-6-enenitrile is C=C(CCCCC#N)c1ccccc1C.
What is the InChIKey of 6-(2-methylphenyl)hept-6-enenitrile?
The InChIKey is YHWFMMBTFIDEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-12(8-4-3-7-11-15)14-10-6-5-9-13(14)2/h5-6,9-10H,1,3-4,7-8H2,2H3.
What are the key properties of 6-(2-methylphenyl)hept-6-enenitrile?
6-(2-methylphenyl)hept-6-enenitrile has a molecular weight of 199.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)hept-6-enenitrile is sourced from PubChem (CID 175496143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).