nitrobenzene

C12H10N2O4 — CID 19609690

IUPACnitrobenzene
SMILESO=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/2C6H5NO2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H
InChIKeyBEJBETAAAVFGOR-UHFFFAOYSA-N
MW246.22 g/mol
LogP3.19
Rot. Bonds2

About nitrobenzene

nitrobenzene (PubChem CID 19609690) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is nitrobenzene.

Molecular Properties

Compound Namenitrobenzene
PubChem CID19609690
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namenitrobenzene
SMILESO=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/2C6H5NO2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H
InChIKeyBEJBETAAAVFGOR-UHFFFAOYSA-N
XLogP3.19
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 19609690) is nitrobenzene.
What is the SMILES notation for nitrobenzene?
The canonical SMILES for nitrobenzene is O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of nitrobenzene?
The InChIKey is BEJBETAAAVFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H.
What are the key properties of nitrobenzene?
nitrobenzene has a molecular weight of 246.22 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene is sourced from PubChem (CID 19609690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).