(Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one

C6H9NO2 — CID 135408527

IUPAC(Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one
SMILES[H]/N=C/C(C(C)=O)=C(\C)O
InChIInChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,7-8H,1-2H3/b6-4-,7-3+
InChIKeyBMGPWEKVYXCJFY-STCZGFOLSA-N
MW127.14 g/mol
LogP1.06
Rot. Bonds2

About (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one

(Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one (PubChem CID 135408527) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one
PubChem CID135408527
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one
SMILES[H]/N=C/C(C(C)=O)=C(\C)O
InChIInChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,7-8H,1-2H3/b6-4-,7-3+
InChIKeyBMGPWEKVYXCJFY-STCZGFOLSA-N
XLogP1.06
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one (CID 135408527) is (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one is [H]/N=C/C(C(C)=O)=C(\C)O.
What is the InChIKey of (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one?
The InChIKey is BMGPWEKVYXCJFY-STCZGFOLSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,7-8H,1-2H3/b6-4-,7-3+.
What are the key properties of (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one?
(Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one has a molecular weight of 127.14 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one is sourced from PubChem (CID 135408527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).