4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol

C9H11NO3 — CID 135489456

IUPAC4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol
SMILESCC/C(=N\O)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO3/c1-2-8(10-13)7-4-3-6(11)5-9(7)12/h3-5,11-13H,2H2,1H3/b10-8+
InChIKeyBYURKXUVPLZDSO-CSKARUKUSA-N
MW181.19 g/mol
LogP1.69
Rot. Bonds2

About 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol

4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol (PubChem CID 135489456) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol
PubChem CID135489456
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol
SMILESCC/C(=N\O)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO3/c1-2-8(10-13)7-4-3-6(11)5-9(7)12/h3-5,11-13H,2H2,1H3/b10-8+
InChIKeyBYURKXUVPLZDSO-CSKARUKUSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol (CID 135489456) is 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol is CC/C(=N\O)c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol?
The InChIKey is BYURKXUVPLZDSO-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-8(10-13)7-4-3-6(11)5-9(7)12/h3-5,11-13H,2H2,1H3/b10-8+.
What are the key properties of 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol?
4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol has a molecular weight of 181.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135489456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).