(E)-3-methanimidoylpent-3-ene-2,2-diol

C6H11NO2 — CID 170592587

IUPAC(E)-3-methanimidoylpent-3-ene-2,2-diol
SMILES[H]/N=C/C(=C\C)C(C)(O)O
InChIInChI=1S/C6H11NO2/c1-3-5(4-7)6(2,8)9/h3-4,7-9H,1-2H3/b5-3+,7-4+
InChIKeyPULXCNBERDKPET-HJIKTHEYSA-N
MW129.16 g/mol
LogP0.28
Rot. Bonds2

About (E)-3-methanimidoylpent-3-ene-2,2-diol

(E)-3-methanimidoylpent-3-ene-2,2-diol (PubChem CID 170592587) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-3-methanimidoylpent-3-ene-2,2-diol.

Molecular Properties

Compound Name(E)-3-methanimidoylpent-3-ene-2,2-diol
PubChem CID170592587
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-3-methanimidoylpent-3-ene-2,2-diol
SMILES[H]/N=C/C(=C\C)C(C)(O)O
InChIInChI=1S/C6H11NO2/c1-3-5(4-7)6(2,8)9/h3-4,7-9H,1-2H3/b5-3+,7-4+
InChIKeyPULXCNBERDKPET-HJIKTHEYSA-N
XLogP0.28
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 126695369
(3Z)-3-methanimidoyl-5-methylidenehepta-1,3-dien-2-ol
CID 142016028
(2E,4Z)-4-methanimidoyl-6-methylhepta-2,4,6-trien-3-ol
CID 143341071
(3Z)-5-methanimidoylhexa-1,3,5-trien-2-ol
CID 143933256
5-Methanimidoyl-3-methylcyclopenta-1,4-dien-1-ol
CID 145591251
ethane;(E)-3-methanimidoylpent-3-ene-2,2-diol
CID 170592586
(E,2S)-3-methanimidoylpent-3-en-2-ol
CID 177168614
(3Z)-3-methanimidoylhexa-1,3,5-triene-2,5-diol
CID 143182820
(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol
CID 143193810

Frequently Asked Questions

What is the IUPAC name of (E)-3-methanimidoylpent-3-ene-2,2-diol?
The IUPAC name of (E)-3-methanimidoylpent-3-ene-2,2-diol (CID 170592587) is (E)-3-methanimidoylpent-3-ene-2,2-diol.
What is the SMILES notation for (E)-3-methanimidoylpent-3-ene-2,2-diol?
The canonical SMILES for (E)-3-methanimidoylpent-3-ene-2,2-diol is [H]/N=C/C(=C\C)C(C)(O)O.
What is the InChIKey of (E)-3-methanimidoylpent-3-ene-2,2-diol?
The InChIKey is PULXCNBERDKPET-HJIKTHEYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5(4-7)6(2,8)9/h3-4,7-9H,1-2H3/b5-3+,7-4+.
What are the key properties of (E)-3-methanimidoylpent-3-ene-2,2-diol?
(E)-3-methanimidoylpent-3-ene-2,2-diol has a molecular weight of 129.16 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methanimidoylpent-3-ene-2,2-diol is sourced from PubChem (CID 170592587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).