(Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one

C7H11NO2 — CID 135468272

IUPAC(Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(C)=O)=C(\C)O
InChIInChI=1S/C7H11NO2/c1-5(9)7(4-8-3)6(2)10/h4,9H,1-3H3/b7-5-,8-4+
InChIKeyXEZQIBQTJWMAET-DZAKWUEVSA-N
MW141.17 g/mol
LogP1.11
Rot. Bonds2

About (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one

(Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (PubChem CID 135468272) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
PubChem CID135468272
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(C)=O)=C(\C)O
InChIInChI=1S/C7H11NO2/c1-5(9)7(4-8-3)6(2)10/h4,9H,1-3H3/b7-5-,8-4+
InChIKeyXEZQIBQTJWMAET-DZAKWUEVSA-N
XLogP1.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.11
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

(Z)-4-fluoro-3-methyl-5-methyliminopent-3-en-2-one
CID 123603119
5,5-Difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
CID 162541241
1-(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
N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide
CID 135477874
(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one
CID 139211424
(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]urea
CID 135530434
4-Methylamino-1,1,1-trifluoro-3-(trifluoroacetyl)-3-buten-2-one
CID 136702973
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
CID 177450351
3-(Isobutylamino-methylene)-pentane-2,4-dione
CID 135440974

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (CID 135468272) is (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one is C/N=C/C(C(C)=O)=C(\C)O.
What is the InChIKey of (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The InChIKey is XEZQIBQTJWMAET-DZAKWUEVSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(9)7(4-8-3)6(2)10/h4,9H,1-3H3/b7-5-,8-4+.
What are the key properties of (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
(Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one has a molecular weight of 141.17 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 135468272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).