(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile

C9H10ClN — CID 163485118

IUPAC(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(\C=C/C)CCl
InChIInChI=1S/C9H10ClN/c1-3-5-9(6-10)8(4-2)7-11/h3-5H,2,6H2,1H3/b5-3-,9-8-
InChIKeyCHXHPFZNDUKZMK-MLBMHQFOSA-N
MW167.64 g/mol
LogP2.81
Rot. Bonds3

About (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile

(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile (PubChem CID 163485118) has the molecular formula C9H10ClN and a molecular weight of 167.64 g/mol. Its IUPAC name is (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
PubChem CID163485118
Molecular FormulaC9H10ClN
Molecular Weight167.64 g/mol
Exact Mass167.05
IUPAC Name(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(\C=C/C)CCl
InChIInChI=1S/C9H10ClN/c1-3-5-9(6-10)8(4-2)7-11/h3-5H,2,6H2,1H3/b5-3-,9-8-
InChIKeyCHXHPFZNDUKZMK-MLBMHQFOSA-N
XLogP2.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-2-ethenyl-3-fluorohexa-2,4-dienenitrile
CID 143717901
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467
but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile
CID 157132961
(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 143819014
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile
CID 143883028
(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile
CID 144961491
2-(1-aminoprop-2-enylidene)propanedinitrile
CID 18620400
(2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile
CID 145026028
ethane;(3E,5Z)-4-propylhepta-1,3,5-trien-3-ol
CID 143682761
(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile
CID 142026515
(2Z)-2,3-dicyanopenta-2,4-dienoic acid
CID 87450183

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile (CID 163485118) is (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile is C=C/C(C#N)=C(\C=C/C)CCl.
What is the InChIKey of (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile?
The InChIKey is CHXHPFZNDUKZMK-MLBMHQFOSA-N. The full InChI is InChI=1S/C9H10ClN/c1-3-5-9(6-10)8(4-2)7-11/h3-5H,2,6H2,1H3/b5-3-,9-8-.
What are the key properties of (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile?
(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile has a molecular weight of 167.64 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile is sourced from PubChem (CID 163485118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).