N-(3-oxobut-1-enylidene)acetamide

C6H7NO2 — CID 45085162

IUPACN-(3-oxobut-1-enylidene)acetamide
SMILESCC(=O)C=C=NC(C)=O
InChIInChI=1S/C6H7NO2/c1-5(8)3-4-7-6(2)9/h3H,1-2H3
InChIKeyVKSUIZXUJQUWOP-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.35
Rot. Bonds1

About N-(3-oxobut-1-enylidene)acetamide

N-(3-oxobut-1-enylidene)acetamide (PubChem CID 45085162) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is N-(3-oxobut-1-enylidene)acetamide.

Molecular Properties

Compound NameN-(3-oxobut-1-enylidene)acetamide
PubChem CID45085162
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC NameN-(3-oxobut-1-enylidene)acetamide
SMILESCC(=O)C=C=NC(C)=O
InChIInChI=1S/C6H7NO2/c1-5(8)3-4-7-6(2)9/h3H,1-2H3
InChIKeyVKSUIZXUJQUWOP-UHFFFAOYSA-N
XLogP0.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]iminobut-3-en-2-one
CID 163962937
4-diazobut-3-en-2-one
CID 141378240
nickel;tris(propan-2-one)
CID 175333114
N-methylethanimidoyl isocyanate
CID 173494275
(E)-hex-3-ene-2,5-dione
CID 5363639
(E)-2-methyl-4-oxopent-2-enenitrile
CID 143018586
N-ethylideneacetamide
CID 21338179
bis((Z)-4-hydroxypent-3-en-2-one);nickel
CID 5359853
2-oxopropanethial
CID 18364311
molecular iodine;2-oxopropanal
CID 158647886
but-3-en-2-one;hydrochloride
CID 172746503
tris(but-3-en-2-one);tungsten
CID 54606302

Frequently Asked Questions

What is the IUPAC name of N-(3-oxobut-1-enylidene)acetamide?
The IUPAC name of N-(3-oxobut-1-enylidene)acetamide (CID 45085162) is N-(3-oxobut-1-enylidene)acetamide.
What is the SMILES notation for N-(3-oxobut-1-enylidene)acetamide?
The canonical SMILES for N-(3-oxobut-1-enylidene)acetamide is CC(=O)C=C=NC(C)=O.
What is the InChIKey of N-(3-oxobut-1-enylidene)acetamide?
The InChIKey is VKSUIZXUJQUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-5(8)3-4-7-6(2)9/h3H,1-2H3.
What are the key properties of N-(3-oxobut-1-enylidene)acetamide?
N-(3-oxobut-1-enylidene)acetamide has a molecular weight of 125.13 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxobut-1-enylidene)acetamide is sourced from PubChem (CID 45085162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).