(2Z)-2-(chloromethylidene)but-3-enenitrile

C5H4ClN — CID 14047701

IUPAC(2Z)-2-(chloromethylidene)but-3-enenitrile
SMILESC=C/C(C#N)=C/Cl
InChIInChI=1S/C5H4ClN/c1-2-5(3-6)4-7/h2-3H,1H2/b5-3-
InChIKeyUAAFIKUQXTVZDU-HYXAFXHYSA-N
MW113.55 g/mol
LogP1.82
Rot. Bonds1

About (2Z)-2-(chloromethylidene)but-3-enenitrile

(2Z)-2-(chloromethylidene)but-3-enenitrile (PubChem CID 14047701) has the molecular formula C5H4ClN and a molecular weight of 113.55 g/mol. Its IUPAC name is (2Z)-2-(chloromethylidene)but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-2-(chloromethylidene)but-3-enenitrile
PubChem CID14047701
Molecular FormulaC5H4ClN
Molecular Weight113.55 g/mol
Exact Mass113.00
IUPAC Name(2Z)-2-(chloromethylidene)but-3-enenitrile
SMILESC=C/C(C#N)=C/Cl
InChIInChI=1S/C5H4ClN/c1-2-5(3-6)4-7/h2-3H,1H2/b5-3-
InChIKeyUAAFIKUQXTVZDU-HYXAFXHYSA-N
XLogP1.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.55
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2E)-2-ethenyl-4-methylpenta-2,4-dienenitrile;methanamine
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(2E)-2-ethenyl-4-fluoropenta-2,4-dienenitrile
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(3E,5E)-6-cyanoocta-1,3,5,7-tetraene-3-sulfonyl chloride
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(2E,4E)-5-cyanohepta-2,4,6-triene-2-sulfonyl chloride;ethane
CID 142529820
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
(2E,6Z)-2-ethenyl-8-methyl-4,5-dimethylidenenona-2,6,8-trienenitrile
CID 153394347
N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
CID 163488499
chloroethene;hydrate
CID 21299017
(2Z,4E)-2-ethenyl-5-phenylpenta-2,4-dienenitrile
CID 12034343
[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
CID 143378126
(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid
CID 89485167

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(chloromethylidene)but-3-enenitrile?
The IUPAC name of (2Z)-2-(chloromethylidene)but-3-enenitrile (CID 14047701) is (2Z)-2-(chloromethylidene)but-3-enenitrile.
What is the SMILES notation for (2Z)-2-(chloromethylidene)but-3-enenitrile?
The canonical SMILES for (2Z)-2-(chloromethylidene)but-3-enenitrile is C=C/C(C#N)=C/Cl.
What is the InChIKey of (2Z)-2-(chloromethylidene)but-3-enenitrile?
The InChIKey is UAAFIKUQXTVZDU-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H4ClN/c1-2-5(3-6)4-7/h2-3H,1H2/b5-3-.
What are the key properties of (2Z)-2-(chloromethylidene)but-3-enenitrile?
(2Z)-2-(chloromethylidene)but-3-enenitrile has a molecular weight of 113.55 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(chloromethylidene)but-3-enenitrile is sourced from PubChem (CID 14047701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).