1-cyanocyclohexa-2,4-diene-1-carbonyl chloride

C8H6ClNO — CID 146635551

IUPAC1-cyanocyclohexa-2,4-diene-1-carbonyl chloride
SMILESN#CC1(C(=O)Cl)C=CC=CC1
InChIInChI=1S/C8H6ClNO/c9-7(11)8(6-10)4-2-1-3-5-8/h1-4H,5H2
InChIKeyCUIAJYYBWPDEOO-UHFFFAOYSA-N
MW167.59 g/mol
LogP1.78
Rot. Bonds1

About 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride

1-cyanocyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 146635551) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name1-cyanocyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID146635551
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name1-cyanocyclohexa-2,4-diene-1-carbonyl chloride
SMILESN#CC1(C(=O)Cl)C=CC=CC1
InChIInChI=1S/C8H6ClNO/c9-7(11)8(6-10)4-2-1-3-5-8/h1-4H,5H2
InChIKeyCUIAJYYBWPDEOO-UHFFFAOYSA-N
XLogP1.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride (CID 146635551) is 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride is N#CC1(C(=O)Cl)C=CC=CC1.
What is the InChIKey of 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is CUIAJYYBWPDEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-7(11)8(6-10)4-2-1-3-5-8/h1-4H,5H2.
What are the key properties of 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride?
1-cyanocyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 167.59 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanocyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 146635551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).