cyanic acid;propan-2-one

C4H7NO2 — CID 141158454

IUPACcyanic acid;propan-2-one
SMILESCC(C)=O.N#CO
InChIInChI=1S/C3H6O.CHNO/c1-3(2)4;2-1-3/h1-2H3;3H
InChIKeyCAHGKCFTENMQGB-UHFFFAOYSA-N
MW101.10 g/mol
LogP0.44
Rot. Bonds

About cyanic acid;propan-2-one

cyanic acid;propan-2-one (PubChem CID 141158454) has the molecular formula C4H7NO2 and a molecular weight of 101.10 g/mol. Its IUPAC name is cyanic acid;propan-2-one.

Molecular Properties

Compound Namecyanic acid;propan-2-one
PubChem CID141158454
Molecular FormulaC4H7NO2
Molecular Weight101.10 g/mol
Exact Mass101.05
IUPAC Namecyanic acid;propan-2-one
SMILESCC(C)=O.N#CO
InChIInChI=1S/C3H6O.CHNO/c1-3(2)4;2-1-3/h1-2H3;3H
InChIKeyCAHGKCFTENMQGB-UHFFFAOYSA-N
XLogP0.44
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.10
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyanic acid;propan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

bis(acetonitrile);bis(propan-2-one)
CID 163880321
potassium;acetic acid;cyanic acid;hydride
CID 174536403
methanol;propan-2-one;dihydrate
CID 158013024
methanol;propan-2-one;hydrate
CID 86590524
cyanic acid
CID 540
carbonyl dichloride;cyanic acid
CID 174834820
acetonitrile;propane;propan-2-one
CID 18955680
hydrazine;propan-2-one;dihydrate
CID 18407837
dipotassium;carbonic acid;cyanic acid;hydride
CID 173343855
acetic acid;pentakis(acetonitrile)
CID 173433569
cyanic acid;vanadium
CID 173176163
nickel;tris(propan-2-one)
CID 175333114

Frequently Asked Questions

What is the IUPAC name of cyanic acid;propan-2-one?
The IUPAC name of cyanic acid;propan-2-one (CID 141158454) is cyanic acid;propan-2-one.
What is the SMILES notation for cyanic acid;propan-2-one?
The canonical SMILES for cyanic acid;propan-2-one is CC(C)=O.N#CO.
What is the InChIKey of cyanic acid;propan-2-one?
The InChIKey is CAHGKCFTENMQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.CHNO/c1-3(2)4;2-1-3/h1-2H3;3H.
What are the key properties of cyanic acid;propan-2-one?
cyanic acid;propan-2-one has a molecular weight of 101.10 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;propan-2-one is sourced from PubChem (CID 141158454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).