(1,5,5-trichlorocyclohex-3-en-1-yl)benzene

C12H11Cl3 — CID 172813377

IUPAC(1,5,5-trichlorocyclohex-3-en-1-yl)benzene
SMILESClC1(Cl)C=CCC(Cl)(c2ccccc2)C1
InChIInChI=1S/C12H11Cl3/c13-11(10-5-2-1-3-6-10)7-4-8-12(14,15)9-11/h1-6,8H,7,9H2
InChIKeySMIPWPOONQOMLX-UHFFFAOYSA-N
MW261.58 g/mol
LogP4.64
Rot. Bonds1

About (1,5,5-trichlorocyclohex-3-en-1-yl)benzene

(1,5,5-trichlorocyclohex-3-en-1-yl)benzene (PubChem CID 172813377) has the molecular formula C12H11Cl3 and a molecular weight of 261.58 g/mol. Its IUPAC name is (1,5,5-trichlorocyclohex-3-en-1-yl)benzene.

Molecular Properties

Compound Name(1,5,5-trichlorocyclohex-3-en-1-yl)benzene
PubChem CID172813377
Molecular FormulaC12H11Cl3
Molecular Weight261.58 g/mol
Exact Mass259.99
IUPAC Name(1,5,5-trichlorocyclohex-3-en-1-yl)benzene
SMILESClC1(Cl)C=CCC(Cl)(c2ccccc2)C1
InChIInChI=1S/C12H11Cl3/c13-11(10-5-2-1-3-6-10)7-4-8-12(14,15)9-11/h1-6,8H,7,9H2
InChIKeySMIPWPOONQOMLX-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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lithium (2-chloro-1-phenylcyclopropyl)benzene
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(1,2-dimethyl-2-phenylcyclopropyl)benzene
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5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine
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1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
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Frequently Asked Questions

What is the IUPAC name of (1,5,5-trichlorocyclohex-3-en-1-yl)benzene?
The IUPAC name of (1,5,5-trichlorocyclohex-3-en-1-yl)benzene (CID 172813377) is (1,5,5-trichlorocyclohex-3-en-1-yl)benzene.
What is the SMILES notation for (1,5,5-trichlorocyclohex-3-en-1-yl)benzene?
The canonical SMILES for (1,5,5-trichlorocyclohex-3-en-1-yl)benzene is ClC1(Cl)C=CCC(Cl)(c2ccccc2)C1.
What is the InChIKey of (1,5,5-trichlorocyclohex-3-en-1-yl)benzene?
The InChIKey is SMIPWPOONQOMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3/c13-11(10-5-2-1-3-6-10)7-4-8-12(14,15)9-11/h1-6,8H,7,9H2.
What are the key properties of (1,5,5-trichlorocyclohex-3-en-1-yl)benzene?
(1,5,5-trichlorocyclohex-3-en-1-yl)benzene has a molecular weight of 261.58 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,5-trichlorocyclohex-3-en-1-yl)benzene is sourced from PubChem (CID 172813377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).