4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile

C17H18ClN — CID 145051194

IUPAC4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile
SMILESC/C=C(C)\C=C(\Cl)C(=C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18ClN/c1-5-13(4)10-16(18)17(12(2)3)15-8-6-14(11-19)7-9-15/h5-10H,1-4H3/b13-5-,16-10+
InChIKeyBHWWKZNXPFONGU-JPHHCLGMSA-N
MW271.79 g/mol
LogP5.44
Rot. Bonds3

About 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile

4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile (PubChem CID 145051194) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile
PubChem CID145051194
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC Name4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile
SMILESC/C=C(C)\C=C(\Cl)C(=C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18ClN/c1-5-13(4)10-16(18)17(12(2)3)15-8-6-14(11-19)7-9-15/h5-10H,1-4H3/b13-5-,16-10+
InChIKeyBHWWKZNXPFONGU-JPHHCLGMSA-N
XLogP5.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloro-2-methylprop-1-enyl)benzonitrile
CID 142971985
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
CID 10846012
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
1-(4-cyanophenyl)ethylideneoxidanium
CID 139244492
4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
CID 35767375
4-[(Z)-5-hydroxypent-2-en-3-yl]benzonitrile
CID 101125780
4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile
CID 143140604
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(2Z,4E)-6-propan-2-ylidenenona-2,4-dien-4-yl]benzonitrile
CID 144500663
4-[2-(ethylideneamino)acetyl]benzonitrile
CID 59983068
4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
CID 12869389

Frequently Asked Questions

What is the IUPAC name of 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile?
The IUPAC name of 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile (CID 145051194) is 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile.
What is the SMILES notation for 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile?
The canonical SMILES for 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile is C/C=C(C)\C=C(\Cl)C(=C(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile?
The InChIKey is BHWWKZNXPFONGU-JPHHCLGMSA-N. The full InChI is InChI=1S/C17H18ClN/c1-5-13(4)10-16(18)17(12(2)3)15-8-6-14(11-19)7-9-15/h5-10H,1-4H3/b13-5-,16-10+.
What are the key properties of 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile?
4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile has a molecular weight of 271.79 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,6Z)-4-chloro-2,6-dimethylocta-2,4,6-trien-3-yl]benzonitrile is sourced from PubChem (CID 145051194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).