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

C11H12ClNO4 — CID 144618082

IUPAC(1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
SMILESCC(C)C(=O)/C(=N\O)c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C11H12ClNO4/c1-5(2)10(15)9(13-17)6-3-7(12)11(16)8(14)4-6/h3-5,14,16-17H,1-2H3/b13-9-
InChIKeyKUNPCFZBKCLPCK-LCYFTJDESA-N
MW257.67 g/mol
LogP2.15
Rot. Bonds3

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

(1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one (PubChem CID 144618082) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one.

Molecular Properties

Compound Name(1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
PubChem CID144618082
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
SMILESCC(C)C(=O)/C(=N\O)c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C11H12ClNO4/c1-5(2)10(15)9(13-17)6-3-7(12)11(16)8(14)4-6/h3-5,14,16-17H,1-2H3/b13-9-
InChIKeyKUNPCFZBKCLPCK-LCYFTJDESA-N
XLogP2.15
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.15
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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Related Compounds

(1Z)-1-(2,5-dichloro-3,4-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
CID 144617801
3-chloro-N-ethyl-4,5-dihydroxybenzamide
CID 144617791
2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 162169030
bis(6-chloro-2,3,4-trihydroxyphenyl)methanone
CID 175049716
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
2-amino-1-(3-chloro-4-hydroxy-5-methylphenyl)propan-1-one
CID 84679949
1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
CID 87574101
2-chloro-N-(3,5-dichloro-4-hydroxyphenyl)propanamide
CID 107679540
1-(3-chloro-4-hydroxy-5-methylphenyl)ethanone
CID 679502
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
3-chloro-4,5-dihydroxybenzaldehyde
CID 2468182
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
The IUPAC name of (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one (CID 144618082) is (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one.
What is the SMILES notation for (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
The canonical SMILES for (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one is CC(C)C(=O)/C(=N\O)c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
The InChIKey is KUNPCFZBKCLPCK-LCYFTJDESA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-5(2)10(15)9(13-17)6-3-7(12)11(16)8(14)4-6/h3-5,14,16-17H,1-2H3/b13-9-.
What are the key properties of (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one?
(1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one has a molecular weight of 257.67 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one is sourced from PubChem (CID 144618082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).