(1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one

C11H11Cl2NO4 — CID 144617801

IUPAC(1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
SMILESCC(C)C(=O)/C(=N\O)c1cc(Cl)c(O)c(O)c1Cl
InChIInChI=1S/C11H11Cl2NO4/c1-4(2)9(15)8(14-18)5-3-6(12)10(16)11(17)7(5)13/h3-4,16-18H,1-2H3/b14-8-
InChIKeyOIEKAZJXBCXCRJ-ZSOIEALJSA-N
MW292.12 g/mol
LogP2.81
Rot. Bonds3

About (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one

(1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one (PubChem CID 144617801) has the molecular formula C11H11Cl2NO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one.

Molecular Properties

Compound Name(1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
PubChem CID144617801
Molecular FormulaC11H11Cl2NO4
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name(1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
SMILESCC(C)C(=O)/C(=N\O)c1cc(Cl)c(O)c(O)c1Cl
InChIInChI=1S/C11H11Cl2NO4/c1-4(2)9(15)8(14-18)5-3-6(12)10(16)11(17)7(5)13/h3-4,16-18H,1-2H3/b14-8-
InChIKeyOIEKAZJXBCXCRJ-ZSOIEALJSA-N
XLogP2.81
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
The IUPAC name of (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one (CID 144617801) is (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one.
What is the SMILES notation for (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
The canonical SMILES for (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one is CC(C)C(=O)/C(=N\O)c1cc(Cl)c(O)c(O)c1Cl.
What is the InChIKey of (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
The InChIKey is OIEKAZJXBCXCRJ-ZSOIEALJSA-N. The full InChI is InChI=1S/C11H11Cl2NO4/c1-4(2)9(15)8(14-18)5-3-6(12)10(16)11(17)7(5)13/h3-4,16-18H,1-2H3/b14-8-.
What are the key properties of (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
(1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one has a molecular weight of 292.12 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one is sourced from PubChem (CID 144617801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).