(2-acetyl-3-hydroxybut-2-enylidene)urea

C7H10N2O3 — CID 135521053

IUPAC(2-acetyl-3-hydroxybut-2-enylidene)urea
SMILESCC(=O)C(C=NC(N)=O)=C(C)O
InChIInChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12)
InChIKeyIDNQXBDOAVQKKA-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.56
Rot. Bonds2

About (2-acetyl-3-hydroxybut-2-enylidene)urea

(2-acetyl-3-hydroxybut-2-enylidene)urea (PubChem CID 135521053) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is (2-acetyl-3-hydroxybut-2-enylidene)urea.

Molecular Properties

Compound Name(2-acetyl-3-hydroxybut-2-enylidene)urea
PubChem CID135521053
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name(2-acetyl-3-hydroxybut-2-enylidene)urea
SMILESCC(=O)C(C=NC(N)=O)=C(C)O
InChIInChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12)
InChIKeyIDNQXBDOAVQKKA-UHFFFAOYSA-N
XLogP0.56
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-hydroxybut-2-enylidene)urea?
The IUPAC name of (2-acetyl-3-hydroxybut-2-enylidene)urea (CID 135521053) is (2-acetyl-3-hydroxybut-2-enylidene)urea.
What is the SMILES notation for (2-acetyl-3-hydroxybut-2-enylidene)urea?
The canonical SMILES for (2-acetyl-3-hydroxybut-2-enylidene)urea is CC(=O)C(C=NC(N)=O)=C(C)O.
What is the InChIKey of (2-acetyl-3-hydroxybut-2-enylidene)urea?
The InChIKey is IDNQXBDOAVQKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12).
What are the key properties of (2-acetyl-3-hydroxybut-2-enylidene)urea?
(2-acetyl-3-hydroxybut-2-enylidene)urea has a molecular weight of 170.17 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-hydroxybut-2-enylidene)urea is sourced from PubChem (CID 135521053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).