carbonic acid;nitrobenzene

C13H12N2O7 — CID 158100196

IUPACcarbonic acid;nitrobenzene
SMILESO=C(O)O.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/2C6H5NO2.CH2O3/c2*8-7(9)6-4-2-1-3-5-6;2-1(3)4/h2*1-5H;(H2,2,3,4)
InChIKeyFPDWHGAQJGAILQ-UHFFFAOYSA-N
MW308.25 g/mol
LogP3.41
Rot. Bonds2

About carbonic acid;nitrobenzene

carbonic acid;nitrobenzene (PubChem CID 158100196) has the molecular formula C13H12N2O7 and a molecular weight of 308.25 g/mol. Its IUPAC name is carbonic acid;nitrobenzene.

Molecular Properties

Compound Namecarbonic acid;nitrobenzene
PubChem CID158100196
Molecular FormulaC13H12N2O7
Molecular Weight308.25 g/mol
Exact Mass308.06
IUPAC Namecarbonic acid;nitrobenzene
SMILESO=C(O)O.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/2C6H5NO2.CH2O3/c2*8-7(9)6-4-2-1-3-5-6;2-1(3)4/h2*1-5H;(H2,2,3,4)
InChIKeyFPDWHGAQJGAILQ-UHFFFAOYSA-N
XLogP3.41
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

carbonic acid;nitrobenzene
CID 68662598
carbonic acid;methane;nitrobenzene
CID 173344007
carbonic acid;ethane-1,2-diol;nitrobenzene
CID 175059732
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
nitrobenzene;sulfanol
CID 174553859
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
calcium nitrobenzene
CID 67916702
magnesium;hydride;nitrobenzene
CID 173371093

Frequently Asked Questions

What is the IUPAC name of carbonic acid;nitrobenzene?
The IUPAC name of carbonic acid;nitrobenzene (CID 158100196) is carbonic acid;nitrobenzene.
What is the SMILES notation for carbonic acid;nitrobenzene?
The canonical SMILES for carbonic acid;nitrobenzene is O=C(O)O.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of carbonic acid;nitrobenzene?
The InChIKey is FPDWHGAQJGAILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO2.CH2O3/c2*8-7(9)6-4-2-1-3-5-6;2-1(3)4/h2*1-5H;(H2,2,3,4).
What are the key properties of carbonic acid;nitrobenzene?
carbonic acid;nitrobenzene has a molecular weight of 308.25 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;nitrobenzene is sourced from PubChem (CID 158100196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).