3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile

C13H12ClN — CID 163977319

IUPAC3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile
SMILESC=C(Cl)/C=C(\C)c1cccc(C#N)c1C
InChIInChI=1S/C13H12ClN/c1-9(7-10(2)14)13-6-4-5-12(8-15)11(13)3/h4-7H,2H2,1,3H3/b9-7+
InChIKeySVHPHQOHXZXDQD-VQHVLOKHSA-N
MW217.70 g/mol
LogP4.02
Rot. Bonds2

About 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile

3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile (PubChem CID 163977319) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile
PubChem CID163977319
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile
SMILESC=C(Cl)/C=C(\C)c1cccc(C#N)c1C
InChIInChI=1S/C13H12ClN/c1-9(7-10(2)14)13-6-4-5-12(8-15)11(13)3/h4-7H,2H2,1,3H3/b9-7+
InChIKeySVHPHQOHXZXDQD-VQHVLOKHSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 54.02
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

(3-cyano-2-methylphenyl) ethaneperoxoate
CID 87802063
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
CID 155380153
2-methyl-6-prop-1-en-2-ylbenzonitrile
CID 138509680
2-(3-cyano-2-methylphenyl)guanidine
CID 174548760
3-acetyl-2-aminobenzonitrile
CID 45086189
1,2-dichloro-4-[(2E)-4-chloropenta-2,4-dien-2-yl]benzene
CID 89400242
3-methanehydrazonoyl-2-methylbenzonitrile
CID 168529204
3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile
CID 166682790
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
3-acetyl-2-ethylbenzonitrile
CID 91208313
(2-cyano-6-methylphenyl) acetate
CID 91679427
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile (CID 163977319) is 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile is C=C(Cl)/C=C(\C)c1cccc(C#N)c1C.
What is the InChIKey of 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile?
The InChIKey is SVHPHQOHXZXDQD-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H12ClN/c1-9(7-10(2)14)13-6-4-5-12(8-15)11(13)3/h4-7H,2H2,1,3H3/b9-7+.
What are the key properties of 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile?
3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile has a molecular weight of 217.70 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 163977319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).