(2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid

C13H14BrNO4 — CID 155250927

IUPAC(2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid
SMILESCO/N=C(\C(=O)O)C(Cc1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C13H14BrNO4/c1-8(16)11(12(13(17)18)15-19-2)7-9-3-5-10(14)6-4-9/h3-6,11H,7H2,1-2H3,(H,17,18)/b15-12-
InChIKeyYBMNZQIWRYZVBB-QINSGFPZSA-N
MW328.16 g/mol
LogP2.28
Rot. Bonds6

About (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid

(2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid (PubChem CID 155250927) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid.

Molecular Properties

Compound Name(2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid
PubChem CID155250927
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid
SMILESCO/N=C(\C(=O)O)C(Cc1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C13H14BrNO4/c1-8(16)11(12(13(17)18)15-19-2)7-9-3-5-10(14)6-4-9/h3-6,11H,7H2,1-2H3,(H,17,18)/b15-12-
InChIKeyYBMNZQIWRYZVBB-QINSGFPZSA-N
XLogP2.28
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(2-acetyl-4-ethoxy-3-methoxyimino-4-oxobutyl)benzoic acid
CID 173120546
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
methyl 2-benzyl-3-oxobutanoate
CID 10679785
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
1-bromo-4-(bromomethyl)benzene;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;dimethyl propanedioate
CID 158813756
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid?
The IUPAC name of (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid (CID 155250927) is (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid.
What is the SMILES notation for (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid?
The canonical SMILES for (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid is CO/N=C(\C(=O)O)C(Cc1ccc(Br)cc1)C(C)=O.
What is the InChIKey of (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid?
The InChIKey is YBMNZQIWRYZVBB-QINSGFPZSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8(16)11(12(13(17)18)15-19-2)7-9-3-5-10(14)6-4-9/h3-6,11H,7H2,1-2H3,(H,17,18)/b15-12-.
What are the key properties of (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid?
(2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid has a molecular weight of 328.16 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[(4-bromophenyl)methyl]-2-methoxyimino-4-oxopentanoic acid is sourced from PubChem (CID 155250927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).