(4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid

C12H13Cl2NO3 — CID 45107935

IUPAC(4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid
SMILESCO/N=C(\c1ccc(Cl)c(Cl)c1)C(C)CC(=O)O
InChIInChI=1S/C12H13Cl2NO3/c1-7(5-11(16)17)12(15-18-2)8-3-4-9(13)10(14)6-8/h3-4,6-7H,5H2,1-2H3,(H,16,17)/b15-12-
InChIKeyCCOGOBCQMYPYSU-QINSGFPZSA-N
MW290.15 g/mol
LogP3.45
Rot. Bonds5

About (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid

(4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid (PubChem CID 45107935) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid.

Molecular Properties

Compound Name(4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid
PubChem CID45107935
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name(4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid
SMILESCO/N=C(\c1ccc(Cl)c(Cl)c1)C(C)CC(=O)O
InChIInChI=1S/C12H13Cl2NO3/c1-7(5-11(16)17)12(15-18-2)8-3-4-9(13)10(14)6-8/h3-4,6-7H,5H2,1-2H3,(H,16,17)/b15-12-
InChIKeyCCOGOBCQMYPYSU-QINSGFPZSA-N
XLogP3.45
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid?
The IUPAC name of (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid (CID 45107935) is (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid.
What is the SMILES notation for (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid?
The canonical SMILES for (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid is CO/N=C(\c1ccc(Cl)c(Cl)c1)C(C)CC(=O)O.
What is the InChIKey of (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid?
The InChIKey is CCOGOBCQMYPYSU-QINSGFPZSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-7(5-11(16)17)12(15-18-2)8-3-4-9(13)10(14)6-8/h3-4,6-7H,5H2,1-2H3,(H,16,17)/b15-12-.
What are the key properties of (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid?
(4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid has a molecular weight of 290.15 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-3-methylbutanoic acid is sourced from PubChem (CID 45107935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).