2-cyanato-2-methylpropanoic acid

C5H7NO3 — CID 142089488

IUPAC2-cyanato-2-methylpropanoic acid
SMILESCC(C)(OC#N)C(=O)O
InChIInChI=1S/C5H7NO3/c1-5(2,4(7)8)9-3-6/h1-2H3,(H,7,8)
InChIKeyFSWGUCCJCAJJKC-UHFFFAOYSA-N
MW129.11 g/mol
LogP0.35
Rot. Bonds2

About 2-cyanato-2-methylpropanoic acid

2-cyanato-2-methylpropanoic acid (PubChem CID 142089488) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 2-cyanato-2-methylpropanoic acid.

Molecular Properties

Compound Name2-cyanato-2-methylpropanoic acid
PubChem CID142089488
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name2-cyanato-2-methylpropanoic acid
SMILESCC(C)(OC#N)C(=O)O
InChIInChI=1S/C5H7NO3/c1-5(2,4(7)8)9-3-6/h1-2H3,(H,7,8)
InChIKeyFSWGUCCJCAJJKC-UHFFFAOYSA-N
XLogP0.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-cyanato-2-methylpropanoic acid 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 2-cyanato-2-methylpropanoic acid?
The IUPAC name of 2-cyanato-2-methylpropanoic acid (CID 142089488) is 2-cyanato-2-methylpropanoic acid.
What is the SMILES notation for 2-cyanato-2-methylpropanoic acid?
The canonical SMILES for 2-cyanato-2-methylpropanoic acid is CC(C)(OC#N)C(=O)O.
What is the InChIKey of 2-cyanato-2-methylpropanoic acid?
The InChIKey is FSWGUCCJCAJJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-5(2,4(7)8)9-3-6/h1-2H3,(H,7,8).
What are the key properties of 2-cyanato-2-methylpropanoic acid?
2-cyanato-2-methylpropanoic acid has a molecular weight of 129.11 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanato-2-methylpropanoic acid is sourced from PubChem (CID 142089488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).