azane;methyl N-nitrocarbamate

C2H7N3O4 — CID 12859349

IUPACazane;methyl N-nitrocarbamate
SMILESCOC(=O)N[N+](=O)[O-].N
InChIInChI=1S/C2H4N2O4.H3N/c1-8-2(5)3-4(6)7;/h1H3,(H,3,5);1H3
InChIKeyFJGMBFWBTNLYGD-UHFFFAOYSA-N
MW137.09 g/mol
LogP-0.30
Rot. Bonds1

About azane;methyl N-nitrocarbamate

azane;methyl N-nitrocarbamate (PubChem CID 12859349) has the molecular formula C2H7N3O4 and a molecular weight of 137.09 g/mol. Its IUPAC name is azane;methyl N-nitrocarbamate.

Molecular Properties

Compound Nameazane;methyl N-nitrocarbamate
PubChem CID12859349
Molecular FormulaC2H7N3O4
Molecular Weight137.09 g/mol
Exact Mass137.04
IUPAC Nameazane;methyl N-nitrocarbamate
SMILESCOC(=O)N[N+](=O)[O-].N
InChIInChI=1S/C2H4N2O4.H3N/c1-8-2(5)3-4(6)7;/h1H3,(H,3,5);1H3
InChIKeyFJGMBFWBTNLYGD-UHFFFAOYSA-N
XLogP-0.30
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 azane;methyl N-nitrocarbamate?
The IUPAC name of azane;methyl N-nitrocarbamate (CID 12859349) is azane;methyl N-nitrocarbamate.
What is the SMILES notation for azane;methyl N-nitrocarbamate?
The canonical SMILES for azane;methyl N-nitrocarbamate is COC(=O)N[N+](=O)[O-].N.
What is the InChIKey of azane;methyl N-nitrocarbamate?
The InChIKey is FJGMBFWBTNLYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2O4.H3N/c1-8-2(5)3-4(6)7;/h1H3,(H,3,5);1H3.
What are the key properties of azane;methyl N-nitrocarbamate?
azane;methyl N-nitrocarbamate has a molecular weight of 137.09 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl N-nitrocarbamate is sourced from PubChem (CID 12859349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).