methyl N-(2-cyano-2-nitroacetyl)carbamate

C5H5N3O5 — CID 151994841

IUPACmethyl N-(2-cyano-2-nitroacetyl)carbamate
SMILESCOC(=O)NC(=O)C(C#N)[N+](=O)[O-]
InChIInChI=1S/C5H5N3O5/c1-13-5(10)7-4(9)3(2-6)8(11)12/h3H,1H3,(H,7,9,10)
InChIKeyUFLIAFKNFCYVHT-UHFFFAOYSA-N
MW187.11 g/mol
LogP-0.96
Rot. Bonds2

About methyl N-(2-cyano-2-nitroacetyl)carbamate

methyl N-(2-cyano-2-nitroacetyl)carbamate (PubChem CID 151994841) has the molecular formula C5H5N3O5 and a molecular weight of 187.11 g/mol. Its IUPAC name is methyl N-(2-cyano-2-nitroacetyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-cyano-2-nitroacetyl)carbamate
PubChem CID151994841
Molecular FormulaC5H5N3O5
Molecular Weight187.11 g/mol
Exact Mass187.02
IUPAC Namemethyl N-(2-cyano-2-nitroacetyl)carbamate
SMILESCOC(=O)NC(=O)C(C#N)[N+](=O)[O-]
InChIInChI=1S/C5H5N3O5/c1-13-5(10)7-4(9)3(2-6)8(11)12/h3H,1H3,(H,7,9,10)
InChIKeyUFLIAFKNFCYVHT-UHFFFAOYSA-N
XLogP-0.96
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 10855706
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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-cyano-2-nitroacetyl)carbamate?
The IUPAC name of methyl N-(2-cyano-2-nitroacetyl)carbamate (CID 151994841) is methyl N-(2-cyano-2-nitroacetyl)carbamate.
What is the SMILES notation for methyl N-(2-cyano-2-nitroacetyl)carbamate?
The canonical SMILES for methyl N-(2-cyano-2-nitroacetyl)carbamate is COC(=O)NC(=O)C(C#N)[N+](=O)[O-].
What is the InChIKey of methyl N-(2-cyano-2-nitroacetyl)carbamate?
The InChIKey is UFLIAFKNFCYVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O5/c1-13-5(10)7-4(9)3(2-6)8(11)12/h3H,1H3,(H,7,9,10).
What are the key properties of methyl N-(2-cyano-2-nitroacetyl)carbamate?
methyl N-(2-cyano-2-nitroacetyl)carbamate has a molecular weight of 187.11 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-cyano-2-nitroacetyl)carbamate is sourced from PubChem (CID 151994841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).