(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid

C11H9Cl2NO4 — CID 88719702

IUPAC(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H9Cl2NO4/c1-6(15)10(11(16)17)14-18-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,16,17)/b14-10-
InChIKeyFGSSRNJGNDMRKW-UVTDQMKNSA-N
MW290.10 g/mol
LogP2.54
Rot. Bonds5

About (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid

(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid (PubChem CID 88719702) has the molecular formula C11H9Cl2NO4 and a molecular weight of 290.10 g/mol. Its IUPAC name is (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid
PubChem CID88719702
Molecular FormulaC11H9Cl2NO4
Molecular Weight290.10 g/mol
Exact Mass288.99
IUPAC Name(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H9Cl2NO4/c1-6(15)10(11(16)17)14-18-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,16,17)/b14-10-
InChIKeyFGSSRNJGNDMRKW-UVTDQMKNSA-N
XLogP2.54
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 129184950
2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
CID 54076453
1-(2,4-dichlorophenyl)-N-methoxypropan-2-imine
CID 76787514
1-(2,4-dichlorophenyl)-N-ethoxypropan-2-imine
CID 76787512
N'-[(2,4-dichlorophenyl)methoxy]pyridine-4-carboximidamide
CID 3838866
(3E)-3-[(2,4-dichlorophenyl)methoxyimino]-N-methoxy-N-methyl-3-phenylpropan-1-amine
CID 141076402
(Z)-N-[(2,4-dichlorophenyl)methoxy]-1-[(1R,2R)-2-(4-propan-2-ylphenyl)cyclopropyl]ethanimine
CID 7094409
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
1-[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]ethanone
CID 82293557
1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea
CID 3372799
3-[(2,4-dichlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54562193
cis-(2,4-dichlorophenyl)methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2376302

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid (CID 88719702) is (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid is CC(=O)/C(=N/OCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid?
The InChIKey is FGSSRNJGNDMRKW-UVTDQMKNSA-N. The full InChI is InChI=1S/C11H9Cl2NO4/c1-6(15)10(11(16)17)14-18-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,16,17)/b14-10-.
What are the key properties of (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid?
(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid has a molecular weight of 290.10 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid is sourced from PubChem (CID 88719702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).