3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile

C10H5ClN2 — CID 68708370

IUPAC3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile
SMILESN#C/C=C/c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H5ClN2/c11-10-5-8(2-1-3-12)4-9(6-10)7-13/h1-2,4-6H/b2-1+
InChIKeyRPCFBSNKRKWXJW-OWOJBTEDSA-N
MW188.62 g/mol
LogP2.75
Rot. Bonds1

About 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile

3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile (PubChem CID 68708370) has the molecular formula C10H5ClN2 and a molecular weight of 188.62 g/mol. Its IUPAC name is 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile
PubChem CID68708370
Molecular FormulaC10H5ClN2
Molecular Weight188.62 g/mol
Exact Mass188.01
IUPAC Name3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile
SMILESN#C/C=C/c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H5ClN2/c11-10-5-8(2-1-3-12)4-9(6-10)7-13/h1-2,4-6H/b2-1+
InChIKeyRPCFBSNKRKWXJW-OWOJBTEDSA-N
XLogP2.75
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile?
The IUPAC name of 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile (CID 68708370) is 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile is N#C/C=C/c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile?
The InChIKey is RPCFBSNKRKWXJW-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H5ClN2/c11-10-5-8(2-1-3-12)4-9(6-10)7-13/h1-2,4-6H/b2-1+.
What are the key properties of 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile?
3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile has a molecular weight of 188.62 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(E)-2-cyanoethenyl]benzonitrile is sourced from PubChem (CID 68708370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).