(111C)cyclohexatriene

C6H6 — CID 172821629

IUPAC(111C)cyclohexatriene
SMILESc1cc[11cH]cc1
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1-1
InChIKeyUHOVQNZJYSORNB-BJUDXGSMSA-N
MW77.11 g/mol
LogP1.69
Rot. Bonds

About (111C)cyclohexatriene

(111C)cyclohexatriene (PubChem CID 172821629) has the molecular formula C6H6 and a molecular weight of 77.11 g/mol. Its IUPAC name is (111C)cyclohexatriene.

Molecular Properties

Compound Name(111C)cyclohexatriene
PubChem CID172821629
Molecular FormulaC6H6
Molecular Weight77.11 g/mol
Exact Mass77.06
IUPAC Name(111C)cyclohexatriene
SMILESc1cc[11cH]cc1
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1-1
InChIKeyUHOVQNZJYSORNB-BJUDXGSMSA-N
XLogP1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.11
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (111C)cyclohexatriene?
The IUPAC name of (111C)cyclohexatriene (CID 172821629) is (111C)cyclohexatriene.
What is the SMILES notation for (111C)cyclohexatriene?
The canonical SMILES for (111C)cyclohexatriene is c1cc[11cH]cc1.
What is the InChIKey of (111C)cyclohexatriene?
The InChIKey is UHOVQNZJYSORNB-BJUDXGSMSA-N. The full InChI is InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1-1.
What are the key properties of (111C)cyclohexatriene?
(111C)cyclohexatriene has a molecular weight of 77.11 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (111C)cyclohexatriene is sourced from PubChem (CID 172821629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).