2-isocyanatopropanamide

C4H6N2O2 — CID 63109882

IUPAC2-isocyanatopropanamide
SMILESCC(N=C=O)C(N)=O
InChIInChI=1S/C4H6N2O2/c1-3(4(5)8)6-2-7/h3H,1H3,(H2,5,8)
InChIKeyAXXNPSVRPXDURD-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.80
Rot. Bonds2

About 2-isocyanatopropanamide

2-isocyanatopropanamide (PubChem CID 63109882) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-isocyanatopropanamide.

Molecular Properties

Compound Name2-isocyanatopropanamide
PubChem CID63109882
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name2-isocyanatopropanamide
SMILESCC(N=C=O)C(N)=O
InChIInChI=1S/C4H6N2O2/c1-3(4(5)8)6-2-7/h3H,1H3,(H2,5,8)
InChIKeyAXXNPSVRPXDURD-UHFFFAOYSA-N
XLogP-0.80
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
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 2-isocyanatopropanamide?
The IUPAC name of 2-isocyanatopropanamide (CID 63109882) is 2-isocyanatopropanamide.
What is the SMILES notation for 2-isocyanatopropanamide?
The canonical SMILES for 2-isocyanatopropanamide is CC(N=C=O)C(N)=O.
What is the InChIKey of 2-isocyanatopropanamide?
The InChIKey is AXXNPSVRPXDURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c1-3(4(5)8)6-2-7/h3H,1H3,(H2,5,8).
What are the key properties of 2-isocyanatopropanamide?
2-isocyanatopropanamide has a molecular weight of 114.10 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatopropanamide is sourced from PubChem (CID 63109882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).