1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile

C8H5ClN2 — CID 18913852

IUPAC1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESN#CC1C=CC=CC1(Cl)C#N
InChIInChI=1S/C8H5ClN2/c9-8(6-11)4-2-1-3-7(8)5-10/h1-4,7H
InChIKeyBRCNWGQMUYSHGR-UHFFFAOYSA-N
MW164.59 g/mol
LogP1.75
Rot. Bonds

About 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile

1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile (PubChem CID 18913852) has the molecular formula C8H5ClN2 and a molecular weight of 164.59 g/mol. Its IUPAC name is 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile
PubChem CID18913852
Molecular FormulaC8H5ClN2
Molecular Weight164.59 g/mol
Exact Mass164.01
IUPAC Name1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESN#CC1C=CC=CC1(Cl)C#N
InChIInChI=1S/C8H5ClN2/c9-8(6-11)4-2-1-3-7(8)5-10/h1-4,7H
InChIKeyBRCNWGQMUYSHGR-UHFFFAOYSA-N
XLogP1.75
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
The IUPAC name of 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile (CID 18913852) is 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile.
What is the SMILES notation for 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
The canonical SMILES for 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile is N#CC1C=CC=CC1(Cl)C#N.
What is the InChIKey of 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
The InChIKey is BRCNWGQMUYSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2/c9-8(6-11)4-2-1-3-7(8)5-10/h1-4,7H.
What are the key properties of 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile?
1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile has a molecular weight of 164.59 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorocyclohexa-3,5-diene-1,2-dicarbonitrile is sourced from PubChem (CID 18913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).