benzene

C6H4-2 — CID 10863811

IUPACbenzene
SMILES[c-]1c[c-]ccc1
InChIInChI=1S/C6H4/c1-2-4-6-5-3-1/h1-3,6H/q-2
InChIKeyFMDVOHIKGUHVHE-UHFFFAOYSA-N
MW76.10 g/mol
LogP1.29
Rot. Bonds

About benzene

benzene (PubChem CID 10863811) has the molecular formula C6H4-2 and a molecular weight of 76.10 g/mol. Its IUPAC name is benzene.

Molecular Properties

Compound Namebenzene
PubChem CID10863811
Molecular FormulaC6H4-2
Molecular Weight76.10 g/mol
Exact Mass76.03
IUPAC Namebenzene
SMILES[c-]1c[c-]ccc1
InChIInChI=1S/C6H4/c1-2-4-6-5-3-1/h1-3,6H/q-2
InChIKeyFMDVOHIKGUHVHE-UHFFFAOYSA-N
XLogP1.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.10
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

disilver;benzene
CID 177418467
benzene;bis(iodozinc(1+))
CID 15977188
benzene;bis(gold(1+));bis(triphenylphosphane)
CID 11251688
benzene;chromium
CID 57417677
benzene;rubidium(1+)
CID 58828835
benzene;cadmium(2+)
CID 24939781
potassium;benzene;hydrate
CID 174848030
benzene;iron;tetrahydrate
CID 166063393
benzene;tris(yttrium)
CID 58961807
benzene;manganese;chloride
CID 175787776
benzene;chromium;chromium(3+)
CID 175769091
benzene;carbanide;rhenium
CID 59092745

Frequently Asked Questions

What is the IUPAC name of benzene?
The IUPAC name of benzene (CID 10863811) is benzene.
What is the SMILES notation for benzene?
The canonical SMILES for benzene is [c-]1c[c-]ccc1.
What is the InChIKey of benzene?
The InChIKey is FMDVOHIKGUHVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-3,6H/q-2.
What are the key properties of benzene?
benzene has a molecular weight of 76.10 g/mol, XLogP of 1.29, 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 10863811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).