(E)-3-cyanopent-3-enoyl chloride

C6H6ClNO — CID 141466251

IUPAC(E)-3-cyanopent-3-enoyl chloride
SMILESC/C=C(/C#N)CC(=O)Cl
InChIInChI=1S/C6H6ClNO/c1-2-5(4-8)3-6(7)9/h2H,3H2,1H3/b5-2+
InChIKeySZSBBIGEOBZNEO-GORDUTHDSA-N
MW143.57 g/mol
LogP1.61
Rot. Bonds2

About (E)-3-cyanopent-3-enoyl chloride

(E)-3-cyanopent-3-enoyl chloride (PubChem CID 141466251) has the molecular formula C6H6ClNO and a molecular weight of 143.57 g/mol. Its IUPAC name is (E)-3-cyanopent-3-enoyl chloride.

Molecular Properties

Compound Name(E)-3-cyanopent-3-enoyl chloride
PubChem CID141466251
Molecular FormulaC6H6ClNO
Molecular Weight143.57 g/mol
Exact Mass143.01
IUPAC Name(E)-3-cyanopent-3-enoyl chloride
SMILESC/C=C(/C#N)CC(=O)Cl
InChIInChI=1S/C6H6ClNO/c1-2-5(4-8)3-6(7)9/h2H,3H2,1H3/b5-2+
InChIKeySZSBBIGEOBZNEO-GORDUTHDSA-N
XLogP1.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.57
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(sulfanylmethyl)but-2-enenitrile
CID 126728180
3-oxopentanedioyl dichloride
CID 134894189
(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile
CID 10631235
methyl 3-cyano-5-methylhex-3-enoate
CID 86590216
5-cyano-2-(dimethylamino)hepta-2,4-dienediamide;sulfuric acid
CID 175229064
(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride
CID 155315731
2-[2-(methoxymethoxy)ethyl]but-2-enenitrile
CID 73183493
(E)-2-cyanobut-2-enamide
CID 88621085
3,5-dioxohexanoyl chloride
CID 130027067
(E)-pent-3-enoyl chloride
CID 6442180
[(Z)-4,5-dicyanopent-4-enyl] acetate
CID 101471670
carbonyl dichloride;cyanic acid
CID 174834820

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyanopent-3-enoyl chloride?
The IUPAC name of (E)-3-cyanopent-3-enoyl chloride (CID 141466251) is (E)-3-cyanopent-3-enoyl chloride.
What is the SMILES notation for (E)-3-cyanopent-3-enoyl chloride?
The canonical SMILES for (E)-3-cyanopent-3-enoyl chloride is C/C=C(/C#N)CC(=O)Cl.
What is the InChIKey of (E)-3-cyanopent-3-enoyl chloride?
The InChIKey is SZSBBIGEOBZNEO-GORDUTHDSA-N. The full InChI is InChI=1S/C6H6ClNO/c1-2-5(4-8)3-6(7)9/h2H,3H2,1H3/b5-2+.
What are the key properties of (E)-3-cyanopent-3-enoyl chloride?
(E)-3-cyanopent-3-enoyl chloride has a molecular weight of 143.57 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyanopent-3-enoyl chloride is sourced from PubChem (CID 141466251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).