(Z)-4-chlorobut-2-enenitrile

C4H4ClN — CID 23271284

IUPAC(Z)-4-chlorobut-2-enenitrile
SMILESN#C/C=C\CCl
InChIInChI=1S/C4H4ClN/c5-3-1-2-4-6/h1-2H,3H2/b2-1-
InChIKeyTVATXSHJPUWJHZ-UPHRSURJSA-N
MW101.54 g/mol
LogP1.30
Rot. Bonds1

About (Z)-4-chlorobut-2-enenitrile

(Z)-4-chlorobut-2-enenitrile (PubChem CID 23271284) has the molecular formula C4H4ClN and a molecular weight of 101.54 g/mol. Its IUPAC name is (Z)-4-chlorobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-chlorobut-2-enenitrile
PubChem CID23271284
Molecular FormulaC4H4ClN
Molecular Weight101.54 g/mol
Exact Mass101.00
IUPAC Name(Z)-4-chlorobut-2-enenitrile
SMILESN#C/C=C\CCl
InChIInChI=1S/C4H4ClN/c5-3-1-2-4-6/h1-2H,3H2/b2-1-
InChIKeyTVATXSHJPUWJHZ-UPHRSURJSA-N
XLogP1.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.54
LogP ≤ 51.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-chlorobut-2-enenitrile?
The IUPAC name of (Z)-4-chlorobut-2-enenitrile (CID 23271284) is (Z)-4-chlorobut-2-enenitrile.
What is the SMILES notation for (Z)-4-chlorobut-2-enenitrile?
The canonical SMILES for (Z)-4-chlorobut-2-enenitrile is N#C/C=C\CCl.
What is the InChIKey of (Z)-4-chlorobut-2-enenitrile?
The InChIKey is TVATXSHJPUWJHZ-UPHRSURJSA-N. The full InChI is InChI=1S/C4H4ClN/c5-3-1-2-4-6/h1-2H,3H2/b2-1-.
What are the key properties of (Z)-4-chlorobut-2-enenitrile?
(Z)-4-chlorobut-2-enenitrile has a molecular weight of 101.54 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-chlorobut-2-enenitrile is sourced from PubChem (CID 23271284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).