N-(3-oxobutan-2-ylidene)acetamide

C6H9NO2 — CID 14909060

IUPACN-(3-oxobutan-2-ylidene)acetamide
SMILESCC(=O)/N=C(\C)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(5(2)8)7-6(3)9/h1-3H3/b7-4+
InChIKeySROSLIALPCZMCB-QPJJXVBHSA-N
MW127.14 g/mol
LogP0.58
Rot. Bonds1

About N-(3-oxobutan-2-ylidene)acetamide

N-(3-oxobutan-2-ylidene)acetamide (PubChem CID 14909060) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is N-(3-oxobutan-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(3-oxobutan-2-ylidene)acetamide
PubChem CID14909060
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC NameN-(3-oxobutan-2-ylidene)acetamide
SMILESCC(=O)/N=C(\C)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(5(2)8)7-6(3)9/h1-3H3/b7-4+
InChIKeySROSLIALPCZMCB-QPJJXVBHSA-N
XLogP0.58
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxobutan-2-ylidene)acetamide?
The IUPAC name of N-(3-oxobutan-2-ylidene)acetamide (CID 14909060) is N-(3-oxobutan-2-ylidene)acetamide.
What is the SMILES notation for N-(3-oxobutan-2-ylidene)acetamide?
The canonical SMILES for N-(3-oxobutan-2-ylidene)acetamide is CC(=O)/N=C(\C)C(C)=O.
What is the InChIKey of N-(3-oxobutan-2-ylidene)acetamide?
The InChIKey is SROSLIALPCZMCB-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(5(2)8)7-6(3)9/h1-3H3/b7-4+.
What are the key properties of N-(3-oxobutan-2-ylidene)acetamide?
N-(3-oxobutan-2-ylidene)acetamide has a molecular weight of 127.14 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxobutan-2-ylidene)acetamide is sourced from PubChem (CID 14909060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).