carbon dioxide;nitrobenzene

C7H5NO4 — CID 163592574

IUPACcarbon dioxide;nitrobenzene
SMILESO=C=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CO2/c8-7(9)6-4-2-1-3-5-6;2-1-3/h1-5H;
InChIKeyGQSQRUJWPQGGCW-UHFFFAOYSA-N
MW167.12 g/mol
LogP1.01
Rot. Bonds1

About carbon dioxide;nitrobenzene

carbon dioxide;nitrobenzene (PubChem CID 163592574) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is carbon dioxide;nitrobenzene.

Molecular Properties

Compound Namecarbon dioxide;nitrobenzene
PubChem CID163592574
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Namecarbon dioxide;nitrobenzene
SMILESO=C=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CO2/c8-7(9)6-4-2-1-3-5-6;2-1-3/h1-5H;
InChIKeyGQSQRUJWPQGGCW-UHFFFAOYSA-N
XLogP1.01
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 51.01
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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Related Compounds

azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
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
carbonic acid;methane;nitrobenzene
CID 173344007

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;nitrobenzene?
The IUPAC name of carbon dioxide;nitrobenzene (CID 163592574) is carbon dioxide;nitrobenzene.
What is the SMILES notation for carbon dioxide;nitrobenzene?
The canonical SMILES for carbon dioxide;nitrobenzene is O=C=O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of carbon dioxide;nitrobenzene?
The InChIKey is GQSQRUJWPQGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.CO2/c8-7(9)6-4-2-1-3-5-6;2-1-3/h1-5H;.
What are the key properties of carbon dioxide;nitrobenzene?
carbon dioxide;nitrobenzene has a molecular weight of 167.12 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;nitrobenzene is sourced from PubChem (CID 163592574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).