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

C7H11NO2 — CID 135524364

IUPAC4-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-QQLSPEJLSA-N
MW141.17 g/mol
LogP1.11
Rot. Bonds2

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

4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (PubChem CID 135524364) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
PubChem CID135524364
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-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-QQLSPEJLSA-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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (CID 135524364) is 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The canonical SMILES for 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 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The InChIKey is XEZQIBQTJWMAET-QQLSPEJLSA-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 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
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 4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 135524364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).