nitrocarbamic acid

CH2N2O4 — CID 19704539

IUPACnitrocarbamic acid
SMILESO=C(O)N[N+](=O)[O-]
InChIInChI=1S/CH2N2O4/c4-1(5)2-3(6)7/h2H,(H,4,5)
InChIKeyZMUADARPXLFDHP-UHFFFAOYSA-N
MW106.04 g/mol
LogP-0.55
Rot. Bonds1

About nitrocarbamic acid

nitrocarbamic acid (PubChem CID 19704539) has the molecular formula CH2N2O4 and a molecular weight of 106.04 g/mol. Its IUPAC name is nitrocarbamic acid.

Molecular Properties

Compound Namenitrocarbamic acid
PubChem CID19704539
Molecular FormulaCH2N2O4
Molecular Weight106.04 g/mol
Exact Mass106.00
IUPAC Namenitrocarbamic acid
SMILESO=C(O)N[N+](=O)[O-]
InChIInChI=1S/CH2N2O4/c4-1(5)2-3(6)7/h2H,(H,4,5)
InChIKeyZMUADARPXLFDHP-UHFFFAOYSA-N
XLogP-0.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.04
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 nitrocarbamic acid?
The IUPAC name of nitrocarbamic acid (CID 19704539) is nitrocarbamic acid.
What is the SMILES notation for nitrocarbamic acid?
The canonical SMILES for nitrocarbamic acid is O=C(O)N[N+](=O)[O-].
What is the InChIKey of nitrocarbamic acid?
The InChIKey is ZMUADARPXLFDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2N2O4/c4-1(5)2-3(6)7/h2H,(H,4,5).
What are the key properties of nitrocarbamic acid?
nitrocarbamic acid has a molecular weight of 106.04 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nitrocarbamic acid is sourced from PubChem (CID 19704539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).