3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol

C9H11NO3 — CID 55250586

IUPAC3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol
SMILESC/C(Cc1cccc(O)c1O)=N\O
InChIInChI=1S/C9H11NO3/c1-6(10-13)5-7-3-2-4-8(11)9(7)12/h2-4,11-13H,5H2,1H3/b10-6+
InChIKeyXQRTVYBNYBBLBQ-UXBLZVDNSA-N
MW181.19 g/mol
LogP1.49
Rot. Bonds2

About 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol

3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol (PubChem CID 55250586) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol
PubChem CID55250586
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol
SMILESC/C(Cc1cccc(O)c1O)=N\O
InChIInChI=1S/C9H11NO3/c1-6(10-13)5-7-3-2-4-8(11)9(7)12/h2-4,11-13H,5H2,1H3/b10-6+
InChIKeyXQRTVYBNYBBLBQ-UXBLZVDNSA-N
XLogP1.49
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol?
The IUPAC name of 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol (CID 55250586) is 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol is C/C(Cc1cccc(O)c1O)=N\O.
What is the InChIKey of 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol?
The InChIKey is XQRTVYBNYBBLBQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(10-13)5-7-3-2-4-8(11)9(7)12/h2-4,11-13H,5H2,1H3/b10-6+.
What are the key properties of 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol?
3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol has a molecular weight of 181.19 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-hydroxyiminopropyl]benzene-1,2-diol is sourced from PubChem (CID 55250586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).