azane;nitrobenzene

C6H8N2O2 — CID 23197461

IUPACazane;nitrobenzene
SMILESN.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H;1H3
InChIKeyADMVIFRMWYPPSZ-UHFFFAOYSA-N
MW140.14 g/mol
LogP1.76
Rot. Bonds1

About azane;nitrobenzene

azane;nitrobenzene (PubChem CID 23197461) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is azane;nitrobenzene.

Molecular Properties

Compound Nameazane;nitrobenzene
PubChem CID23197461
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameazane;nitrobenzene
SMILESN.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H;1H3
InChIKeyADMVIFRMWYPPSZ-UHFFFAOYSA-N
XLogP1.76
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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calcium nitrobenzene
CID 67916702
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CID 22989049
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
iron;methane;nitrobenzene
CID 175081715
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
carbon dioxide;nitrobenzene
CID 163592574
carbonic acid;methane;nitrobenzene
CID 173344007

Frequently Asked Questions

What is the IUPAC name of azane;nitrobenzene?
The IUPAC name of azane;nitrobenzene (CID 23197461) is azane;nitrobenzene.
What is the SMILES notation for azane;nitrobenzene?
The canonical SMILES for azane;nitrobenzene is N.O=[N+]([O-])c1ccccc1.
What is the InChIKey of azane;nitrobenzene?
The InChIKey is ADMVIFRMWYPPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H;1H3.
What are the key properties of azane;nitrobenzene?
azane;nitrobenzene has a molecular weight of 140.14 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;nitrobenzene is sourced from PubChem (CID 23197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).