isocyanatomethylcarbamic acid

C3H4N2O3 — CID 87390212

IUPACisocyanatomethylcarbamic acid
SMILESO=C=NCNC(=O)O
InChIInChI=1S/C3H4N2O3/c6-2-4-1-5-3(7)8/h5H,1H2,(H,7,8)
InChIKeyNZUCJFYQMBOOMZ-UHFFFAOYSA-N
MW116.08 g/mol
LogP-0.45
Rot. Bonds2

About isocyanatomethylcarbamic acid

isocyanatomethylcarbamic acid (PubChem CID 87390212) has the molecular formula C3H4N2O3 and a molecular weight of 116.08 g/mol. Its IUPAC name is isocyanatomethylcarbamic acid.

Molecular Properties

Compound Nameisocyanatomethylcarbamic acid
PubChem CID87390212
Molecular FormulaC3H4N2O3
Molecular Weight116.08 g/mol
Exact Mass116.02
IUPAC Nameisocyanatomethylcarbamic acid
SMILESO=C=NCNC(=O)O
InChIInChI=1S/C3H4N2O3/c6-2-4-1-5-3(7)8/h5H,1H2,(H,7,8)
InChIKeyNZUCJFYQMBOOMZ-UHFFFAOYSA-N
XLogP-0.45
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.08
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatomethylcarbamic acid?
The IUPAC name of isocyanatomethylcarbamic acid (CID 87390212) is isocyanatomethylcarbamic acid.
What is the SMILES notation for isocyanatomethylcarbamic acid?
The canonical SMILES for isocyanatomethylcarbamic acid is O=C=NCNC(=O)O.
What is the InChIKey of isocyanatomethylcarbamic acid?
The InChIKey is NZUCJFYQMBOOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O3/c6-2-4-1-5-3(7)8/h5H,1H2,(H,7,8).
What are the key properties of isocyanatomethylcarbamic acid?
isocyanatomethylcarbamic acid has a molecular weight of 116.08 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethylcarbamic acid is sourced from PubChem (CID 87390212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).