acetyl acetate;methylurea

C6H12N2O4 — CID 157181013

IUPACacetyl acetate;methylurea
SMILESCC(=O)OC(C)=O.CNC(N)=O
InChIInChI=1S/C4H6O3.C2H6N2O/c1-3(5)7-4(2)6;1-4-2(3)5/h1-2H3;1H3,(H3,3,4,5)
InChIKeyAOOKZGFCMHFHAP-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.62
Rot. Bonds

About acetyl acetate;methylurea

acetyl acetate;methylurea (PubChem CID 157181013) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is acetyl acetate;methylurea.

Molecular Properties

Compound Nameacetyl acetate;methylurea
PubChem CID157181013
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Nameacetyl acetate;methylurea
SMILESCC(=O)OC(C)=O.CNC(N)=O
InChIInChI=1S/C4H6O3.C2H6N2O/c1-3(5)7-4(2)6;1-4-2(3)5/h1-2H3;1H3,(H3,3,4,5)
InChIKeyAOOKZGFCMHFHAP-UHFFFAOYSA-N
XLogP-0.62
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;methylurea?
The IUPAC name of acetyl acetate;methylurea (CID 157181013) is acetyl acetate;methylurea.
What is the SMILES notation for acetyl acetate;methylurea?
The canonical SMILES for acetyl acetate;methylurea is CC(=O)OC(C)=O.CNC(N)=O.
What is the InChIKey of acetyl acetate;methylurea?
The InChIKey is AOOKZGFCMHFHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H6N2O/c1-3(5)7-4(2)6;1-4-2(3)5/h1-2H3;1H3,(H3,3,4,5).
What are the key properties of acetyl acetate;methylurea?
acetyl acetate;methylurea has a molecular weight of 176.17 g/mol, XLogP of -0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;methylurea is sourced from PubChem (CID 157181013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).