carbamic acid;nitrobenzene

C7H8N2O4 — CID 66874578

IUPACcarbamic acid;nitrobenzene
SMILESNC(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CH3NO2/c8-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H;2H2,(H,3,4)
InChIKeyZSGNWYIXGKIPPX-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.22
Rot. Bonds1

About carbamic acid;nitrobenzene

carbamic acid;nitrobenzene (PubChem CID 66874578) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is carbamic acid;nitrobenzene.

Molecular Properties

Compound Namecarbamic acid;nitrobenzene
PubChem CID66874578
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Namecarbamic acid;nitrobenzene
SMILESNC(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CH3NO2/c8-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H;2H2,(H,3,4)
InChIKeyZSGNWYIXGKIPPX-UHFFFAOYSA-N
XLogP1.22
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.22
H-Bond Donors ≤ 52
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

nitrobenzene;urea
CID 22364416
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
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CID 173344007
nitrobenzene;propanamide
CID 91549320
nitrobenzene;sulfanol
CID 174553859
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
2-hydroxy-2-methylpropanamide;nitrobenzene
CID 174384140

Frequently Asked Questions

What is the IUPAC name of carbamic acid;nitrobenzene?
The IUPAC name of carbamic acid;nitrobenzene (CID 66874578) is carbamic acid;nitrobenzene.
What is the SMILES notation for carbamic acid;nitrobenzene?
The canonical SMILES for carbamic acid;nitrobenzene is NC(=O)O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of carbamic acid;nitrobenzene?
The InChIKey is ZSGNWYIXGKIPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.CH3NO2/c8-7(9)6-4-2-1-3-5-6;2-1(3)4/h1-5H;2H2,(H,3,4).
What are the key properties of carbamic acid;nitrobenzene?
carbamic acid;nitrobenzene has a molecular weight of 184.15 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;nitrobenzene is sourced from PubChem (CID 66874578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).