N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide

C8H11NO3 — CID 135477874

IUPACN-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide
SMILESCC(=O)/N=C/C(C(C)=O)=C(\C)O
InChIInChI=1S/C8H11NO3/c1-5(10)8(6(2)11)4-9-7(3)12/h4,10H,1-3H3/b8-5-,9-4+
InChIKeyBHBRODHQNWDLHM-JDNPHIJCSA-N
MW169.18 g/mol
LogP1.02
Rot. Bonds2

About N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide

N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide (PubChem CID 135477874) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide.

Molecular Properties

Compound NameN-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide
PubChem CID135477874
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC NameN-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide
SMILESCC(=O)/N=C/C(C(C)=O)=C(\C)O
InChIInChI=1S/C8H11NO3/c1-5(10)8(6(2)11)4-9-7(3)12/h4,10H,1-3H3/b8-5-,9-4+
InChIKeyBHBRODHQNWDLHM-JDNPHIJCSA-N
XLogP1.02
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
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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Related Compounds

3-[(Methylamino)methylidene]pentane-2,4-dione
CID 135468272
5,5-Difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
CID 162541241
N-(2-Acetyl-3-oxobut-1-en-1-yl)urea
CID 135421450
3-Methylaminomethylene-pentane-2,4-dione
CID 135524364
3-(Aminomethylidene)pentane-2,4-dione
CID 135535724
Ckcvjcbjriyydz-uhfffaoysa-
CID 136142389
1-(2-Acetyl-3-oxobut-1-en-1-yl)urea
CID 135530434
(3E)-3-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]-1,1-dimethylurea
CID 135459428
3-(Isobutylamino-methylene)-pentane-2,4-dione
CID 135440974
3-Ethylaminomethylene-pentane-2,4-dione
CID 135536180
3-(tert-Butylamino-methylene)-pentane-2,4-dione
CID 135537214
3-(Isopropylamino-methylene)-pentane-2,4-dione
CID 135542859

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide?
The IUPAC name of N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide (CID 135477874) is N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide.
What is the SMILES notation for N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide?
The canonical SMILES for N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide is CC(=O)/N=C/C(C(C)=O)=C(\C)O.
What is the InChIKey of N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide?
The InChIKey is BHBRODHQNWDLHM-JDNPHIJCSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(10)8(6(2)11)4-9-7(3)12/h4,10H,1-3H3/b8-5-,9-4+.
What are the key properties of N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide?
N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide has a molecular weight of 169.18 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide is sourced from PubChem (CID 135477874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).