3-(4-hexylphenyl)prop-2-enenitrile

C15H19N — CID 169484163

IUPAC3-(4-hexylphenyl)prop-2-enenitrile
SMILESCCCCCCc1ccc(C=CC#N)cc1
InChIInChI=1S/C15H19N/c1-2-3-4-5-7-14-9-11-15(12-10-14)8-6-13-16/h6,8-12H,2-5,7H2,1H3
InChIKeyIBAXSMYEJQCSJZ-UHFFFAOYSA-N
MW213.32 g/mol
LogP4.35
Rot. Bonds6

About 3-(4-hexylphenyl)prop-2-enenitrile

3-(4-hexylphenyl)prop-2-enenitrile (PubChem CID 169484163) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(4-hexylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-hexylphenyl)prop-2-enenitrile
PubChem CID169484163
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name3-(4-hexylphenyl)prop-2-enenitrile
SMILESCCCCCCc1ccc(C=CC#N)cc1
InChIInChI=1S/C15H19N/c1-2-3-4-5-7-14-9-11-15(12-10-14)8-6-13-16/h6,8-12H,2-5,7H2,1H3
InChIKeyIBAXSMYEJQCSJZ-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043973
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile
CID 3988526
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
(Z)-3-(4-ethylphenyl)prop-2-enenitrile
CID 56954563
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-decyl-4-hept-1-enylbenzene
CID 173045869
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
CID 88901550
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-hexylphenyl)prop-2-enenitrile (CID 169484163) is 3-(4-hexylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-hexylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-hexylphenyl)prop-2-enenitrile is CCCCCCc1ccc(C=CC#N)cc1.
What is the InChIKey of 3-(4-hexylphenyl)prop-2-enenitrile?
The InChIKey is IBAXSMYEJQCSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-2-3-4-5-7-14-9-11-15(12-10-14)8-6-13-16/h6,8-12H,2-5,7H2,1H3.
What are the key properties of 3-(4-hexylphenyl)prop-2-enenitrile?
3-(4-hexylphenyl)prop-2-enenitrile has a molecular weight of 213.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169484163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).