2-methanimidoylbut-2-en-1-ol

C5H9NO — CID 123586613

IUPAC2-methanimidoylbut-2-en-1-ol
SMILES[H]/N=C/C(=CC)CO
InChIInChI=1S/C5H9NO/c1-2-5(3-6)4-7/h2-3,6-7H,4H2,1H3/b5-2?,6-3+
InChIKeyKEQNLXRMXOFDMS-WUJPMFQDSA-N
MW99.13 g/mol
LogP0.57
Rot. Bonds2

About 2-methanimidoylbut-2-en-1-ol

2-methanimidoylbut-2-en-1-ol (PubChem CID 123586613) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 2-methanimidoylbut-2-en-1-ol.

Molecular Properties

Compound Name2-methanimidoylbut-2-en-1-ol
PubChem CID123586613
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name2-methanimidoylbut-2-en-1-ol
SMILES[H]/N=C/C(=CC)CO
InChIInChI=1S/C5H9NO/c1-2-5(3-6)4-7/h2-3,6-7H,4H2,1H3/b5-2?,6-3+
InChIKeyKEQNLXRMXOFDMS-WUJPMFQDSA-N
XLogP0.57
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(methyliminomethyl)but-2-en-1-ol
CID 89088085
(E)-2-methanimidoylbut-2-en-1-ol
CID 91561124
(2E)-2-(methyliminomethyl)penta-2,4-dien-1-ol
CID 144880651
(E)-2-methyl-4-methyliminobut-2-en-1-ol
CID 155040562
(E)-2-(1-aminoethyliminomethyl)but-2-en-1-ol
CID 173717386
(E,2S)-3-methanimidoylpent-3-en-2-ol
CID 177168614
(E)-2-[(Z)-1-aminoethyliminomethyl]but-2-en-1-ol
CID 132001518
(E)-4-imino-2-methylbut-2-en-1-ol
CID 133682339
(Z)-2-methanimidoylbut-2-en-1-ol
CID 178103358

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoylbut-2-en-1-ol?
The IUPAC name of 2-methanimidoylbut-2-en-1-ol (CID 123586613) is 2-methanimidoylbut-2-en-1-ol.
What is the SMILES notation for 2-methanimidoylbut-2-en-1-ol?
The canonical SMILES for 2-methanimidoylbut-2-en-1-ol is [H]/N=C/C(=CC)CO.
What is the InChIKey of 2-methanimidoylbut-2-en-1-ol?
The InChIKey is KEQNLXRMXOFDMS-WUJPMFQDSA-N. The full InChI is InChI=1S/C5H9NO/c1-2-5(3-6)4-7/h2-3,6-7H,4H2,1H3/b5-2?,6-3+.
What are the key properties of 2-methanimidoylbut-2-en-1-ol?
2-methanimidoylbut-2-en-1-ol has a molecular weight of 99.13 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoylbut-2-en-1-ol is sourced from PubChem (CID 123586613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).