nitrobenzene

C6H5NO2 — CID 7416

IUPACnitrobenzene
SMILESO=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKeyLQNUZADURLCDLV-UHFFFAOYSA-N
MW123.11 g/mol
LogP1.59
Rot. Bonds1

About nitrobenzene

nitrobenzene (PubChem CID 7416) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is nitrobenzene.

Molecular Properties

Compound Namenitrobenzene
PubChem CID7416
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Namenitrobenzene
SMILESO=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKeyLQNUZADURLCDLV-UHFFFAOYSA-N
XLogP1.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitrobenzene?
The IUPAC name of nitrobenzene (CID 7416) is nitrobenzene.
What is the SMILES notation for nitrobenzene?
The canonical SMILES for nitrobenzene is O=[N+]([O-])c1ccccc1.
What is the InChIKey of nitrobenzene?
The InChIKey is LQNUZADURLCDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H.
What are the key properties of nitrobenzene?
nitrobenzene has a molecular weight of 123.11 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene is sourced from PubChem (CID 7416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).