(2-acetyl-3-oxobutylidene)urea

C7H10N2O3 — CID 57046556

IUPAC(2-acetyl-3-oxobutylidene)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/h3,6H,1-2H3,(H2,8,12)
InChIKeySKBIIHGFWBBXGB-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.07
Rot. Bonds3

About (2-acetyl-3-oxobutylidene)urea

(2-acetyl-3-oxobutylidene)urea (PubChem CID 57046556) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is (2-acetyl-3-oxobutylidene)urea.

Molecular Properties

Compound Name(2-acetyl-3-oxobutylidene)urea
PubChem CID57046556
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name(2-acetyl-3-oxobutylidene)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/h3,6H,1-2H3,(H2,8,12)
InChIKeySKBIIHGFWBBXGB-UHFFFAOYSA-N
XLogP-0.07
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-oxobutylidene)urea?
The IUPAC name of (2-acetyl-3-oxobutylidene)urea (CID 57046556) is (2-acetyl-3-oxobutylidene)urea.
What is the SMILES notation for (2-acetyl-3-oxobutylidene)urea?
The canonical SMILES for (2-acetyl-3-oxobutylidene)urea is CC(=O)C(C=NC(N)=O)C(C)=O.
What is the InChIKey of (2-acetyl-3-oxobutylidene)urea?
The InChIKey is SKBIIHGFWBBXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3,6H,1-2H3,(H2,8,12).
What are the key properties of (2-acetyl-3-oxobutylidene)urea?
(2-acetyl-3-oxobutylidene)urea has a molecular weight of 170.17 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-oxobutylidene)urea is sourced from PubChem (CID 57046556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).