N'-(2-hydroxypropyl)but-2-enediamide

C7H12N2O3 — CID 173363492

IUPACN'-(2-hydroxypropyl)but-2-enediamide
SMILESCC(O)CNC(=O)C=CC(N)=O
InChIInChI=1S/C7H12N2O3/c1-5(10)4-9-7(12)3-2-6(8)11/h2-3,5,10H,4H2,1H3,(H2,8,11)(H,9,12)
InChIKeyCEXSTFUPGKGCBM-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.48
Rot. Bonds4

About N'-(2-hydroxypropyl)but-2-enediamide

N'-(2-hydroxypropyl)but-2-enediamide (PubChem CID 173363492) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is N'-(2-hydroxypropyl)but-2-enediamide.

Molecular Properties

Compound NameN'-(2-hydroxypropyl)but-2-enediamide
PubChem CID173363492
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC NameN'-(2-hydroxypropyl)but-2-enediamide
SMILESCC(O)CNC(=O)C=CC(N)=O
InChIInChI=1S/C7H12N2O3/c1-5(10)4-9-7(12)3-2-6(8)11/h2-3,5,10H,4H2,1H3,(H2,8,11)(H,9,12)
InChIKeyCEXSTFUPGKGCBM-UHFFFAOYSA-N
XLogP-1.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N'-(2-hydroxypropyl)but-2-enediamide 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 N'-(2-hydroxypropyl)but-2-enediamide?
The IUPAC name of N'-(2-hydroxypropyl)but-2-enediamide (CID 173363492) is N'-(2-hydroxypropyl)but-2-enediamide.
What is the SMILES notation for N'-(2-hydroxypropyl)but-2-enediamide?
The canonical SMILES for N'-(2-hydroxypropyl)but-2-enediamide is CC(O)CNC(=O)C=CC(N)=O.
What is the InChIKey of N'-(2-hydroxypropyl)but-2-enediamide?
The InChIKey is CEXSTFUPGKGCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-5(10)4-9-7(12)3-2-6(8)11/h2-3,5,10H,4H2,1H3,(H2,8,11)(H,9,12).
What are the key properties of N'-(2-hydroxypropyl)but-2-enediamide?
N'-(2-hydroxypropyl)but-2-enediamide has a molecular weight of 172.18 g/mol, XLogP of -1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxypropyl)but-2-enediamide is sourced from PubChem (CID 173363492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).