1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene

Name: 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₁Cl — CID 13139025

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene

SMILESClc1ccc(C2C=CC=CC2)cc1

InChIInChI=1S/C12H11Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-4,6-10H,5H2

InChIKeyVOQGMVQMSMVNAZ-UHFFFAOYSA-N

MW190.67 g/mol

LogP3.94

Rot. Bonds1

About 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene

1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene (PubChem CID 13139025) has the molecular formula C₁₂H₁₁Cl and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene.

Molecular Properties

Compound Name	1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene
PubChem CID	13139025
Molecular Formula	C₁₂H₁₁Cl
Molecular Weight	190.67 g/mol
Exact Mass	190.05
IUPAC Name	1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene
SMILES	Clc1ccc(C2C=CC=CC2)cc1
InChI	InChI=1S/C12H11Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-4,6-10H,5H2
InChIKey	VOQGMVQMSMVNAZ-UHFFFAOYSA-N
XLogP	3.94
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	1
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene?

The IUPAC name of 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene (CID 13139025) is 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene.

What is the SMILES notation for 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene?

The canonical SMILES for 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene is Clc1ccc(C2C=CC=CC2)cc1.

What is the InChIKey of 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene?

The InChIKey is VOQGMVQMSMVNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-4,6-10H,5H2.

What are the key properties of 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene?

1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene has a molecular weight of 190.67 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene is sourced from PubChem (CID 13139025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 13139025 — identifiers, structure, computed properties (public domain)

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