(2S)-2-isocyanatopropanamide

C4H6N2O2 — CID 142633887

IUPAC(2S)-2-isocyanatopropanamide
SMILESC[C@H](N=C=O)C(N)=O
InChIInChI=1S/C4H6N2O2/c1-3(4(5)8)6-2-7/h3H,1H3,(H2,5,8)/t3-/m0/s1
InChIKeyAXXNPSVRPXDURD-VKHMYHEASA-N
MW114.10 g/mol
LogP-0.80
Rot. Bonds2

About (2S)-2-isocyanatopropanamide

(2S)-2-isocyanatopropanamide (PubChem CID 142633887) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is (2S)-2-isocyanatopropanamide.

Molecular Properties

Compound Name(2S)-2-isocyanatopropanamide
PubChem CID142633887
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name(2S)-2-isocyanatopropanamide
SMILESC[C@H](N=C=O)C(N)=O
InChIInChI=1S/C4H6N2O2/c1-3(4(5)8)6-2-7/h3H,1H3,(H2,5,8)/t3-/m0/s1
InChIKeyAXXNPSVRPXDURD-VKHMYHEASA-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'}

Analyze (2S)-2-isocyanatopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isocyanatopropanamide?
The IUPAC name of (2S)-2-isocyanatopropanamide (CID 142633887) is (2S)-2-isocyanatopropanamide.
What is the SMILES notation for (2S)-2-isocyanatopropanamide?
The canonical SMILES for (2S)-2-isocyanatopropanamide is C[C@H](N=C=O)C(N)=O.
What is the InChIKey of (2S)-2-isocyanatopropanamide?
The InChIKey is AXXNPSVRPXDURD-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6N2O2/c1-3(4(5)8)6-2-7/h3H,1H3,(H2,5,8)/t3-/m0/s1.
What are the key properties of (2S)-2-isocyanatopropanamide?
(2S)-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 (2S)-2-isocyanatopropanamide is sourced from PubChem (CID 142633887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).