2-isocyanopropane;urea

C5H11N3O — CID 159942097

IUPAC2-isocyanopropane;urea
SMILESNC(N)=O.[C-]#[N+]C(C)C
InChIInChI=1S/C4H7N.CH4N2O/c1-4(2)5-3;2-1(3)4/h4H,1-2H3;(H4,2,3,4)
InChIKeyOAZXPVQGQXUSGO-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.34
Rot. Bonds

About 2-isocyanopropane;urea

2-isocyanopropane;urea (PubChem CID 159942097) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-isocyanopropane;urea.

Molecular Properties

Compound Name2-isocyanopropane;urea
PubChem CID159942097
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name2-isocyanopropane;urea
SMILESNC(N)=O.[C-]#[N+]C(C)C
InChIInChI=1S/C4H7N.CH4N2O/c1-4(2)5-3;2-1(3)4/h4H,1-2H3;(H4,2,3,4)
InChIKeyOAZXPVQGQXUSGO-UHFFFAOYSA-N
XLogP0.34
TPSA73.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-isocyanopropane;urea 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-isocyanopropane;urea?
The IUPAC name of 2-isocyanopropane;urea (CID 159942097) is 2-isocyanopropane;urea.
What is the SMILES notation for 2-isocyanopropane;urea?
The canonical SMILES for 2-isocyanopropane;urea is NC(N)=O.[C-]#[N+]C(C)C.
What is the InChIKey of 2-isocyanopropane;urea?
The InChIKey is OAZXPVQGQXUSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.CH4N2O/c1-4(2)5-3;2-1(3)4/h4H,1-2H3;(H4,2,3,4).
What are the key properties of 2-isocyanopropane;urea?
2-isocyanopropane;urea has a molecular weight of 129.16 g/mol, XLogP of 0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanopropane;urea is sourced from PubChem (CID 159942097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).