(1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride

C8H6ClNO4 — CID 135431250

IUPAC(1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride
SMILESO=C(/C(Cl)=N/O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H6ClNO4/c9-8(10-14)7(13)4-1-2-5(11)6(12)3-4/h1-3,11-12,14H/b10-8-
InChIKeyZSVQBNPIBKJYIE-NTMALXAHSA-N
MW215.59 g/mol
LogP1.31
Rot. Bonds2

About (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride

(1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride (PubChem CID 135431250) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride.

Molecular Properties

Compound Name(1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride
PubChem CID135431250
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name(1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride
SMILESO=C(/C(Cl)=N/O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H6ClNO4/c9-8(10-14)7(13)4-1-2-5(11)6(12)3-4/h1-3,11-12,14H/b10-8-
InChIKeyZSVQBNPIBKJYIE-NTMALXAHSA-N
XLogP1.31
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride?
The IUPAC name of (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride (CID 135431250) is (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride.
What is the SMILES notation for (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride?
The canonical SMILES for (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride is O=C(/C(Cl)=N/O)c1ccc(O)c(O)c1.
What is the InChIKey of (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride?
The InChIKey is ZSVQBNPIBKJYIE-NTMALXAHSA-N. The full InChI is InChI=1S/C8H6ClNO4/c9-8(10-14)7(13)4-1-2-5(11)6(12)3-4/h1-3,11-12,14H/b10-8-.
What are the key properties of (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride?
(1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride has a molecular weight of 215.59 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-(3,4-dihydroxyphenyl)-N-hydroxy-2-oxoethanimidoyl chloride is sourced from PubChem (CID 135431250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).