benzene

C6H6 — CID 241

IUPACbenzene
SMILESc1ccccc1
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKeyUHOVQNZJYSORNB-UHFFFAOYSA-N
MW78.11 g/mol
LogP1.69
Rot. Bonds

About benzene

benzene (PubChem CID 241) has the molecular formula C6H6 and a molecular weight of 78.11 g/mol. Its IUPAC name is benzene.

Molecular Properties

Compound Namebenzene
PubChem CID241
Molecular FormulaC6H6
Molecular Weight78.11 g/mol
Exact Mass78.05
IUPAC Namebenzene
SMILESc1ccccc1
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKeyUHOVQNZJYSORNB-UHFFFAOYSA-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 ≤ 50078.11
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Phenylboronic Acid
CID 66827
Phenylmercuric Chloride
CID 7511
Thiophenol
CID 7969
Phenylarsine Oxide
CID 4778
Diphenyl diselenide
CID 15460
Phenylmercury borate
CID 16683761
Phenyltrichlorosilane
CID 7372
Fluorobenzene
CID 10008
Iodobenzene
CID 11575
Phenyldichloroarsine
CID 12762
Phenylthionophosphonic dichloride
CID 19016
Diphenylmercury
CID 11488

Frequently Asked Questions

What is the IUPAC name of benzene?
The IUPAC name of benzene (CID 241) is benzene.
What is the SMILES notation for benzene?
The canonical SMILES for benzene is c1ccccc1.
What is the InChIKey of benzene?
The InChIKey is UHOVQNZJYSORNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H.
What are the key properties of benzene?
benzene has a molecular weight of 78.11 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 benzene is sourced from PubChem (CID 241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).