benzene

C6H5- — CID 5150480

IUPACbenzene
SMILES[c-]1ccccc1
InChIInChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1
InChIKeyBJISZDCMBMQNIY-UHFFFAOYSA-N
MW77.11 g/mol
LogP1.49
Rot. Bonds

About benzene

benzene (PubChem CID 5150480) has the molecular formula C6H5- and a molecular weight of 77.11 g/mol. Its IUPAC name is benzene.

Molecular Properties

Compound Namebenzene
PubChem CID5150480
Molecular FormulaC6H5-
Molecular Weight77.11 g/mol
Exact Mass77.04
IUPAC Namebenzene
SMILES[c-]1ccccc1
InChIInChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1
InChIKeyBJISZDCMBMQNIY-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of benzene?
The IUPAC name of benzene (CID 5150480) is benzene.
What is the SMILES notation for benzene?
The canonical SMILES for benzene is [c-]1ccccc1.
What is the InChIKey of benzene?
The InChIKey is BJISZDCMBMQNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1.
What are the key properties of benzene?
benzene has a molecular weight of 77.11 g/mol, XLogP of 1.49, 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 5150480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).