4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid

C12H12BrClN2O5 — CID 4632414

IUPAC4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O5/c13-7-1-2-9(8(14)5-7)21-6-11(18)16-15-10(17)3-4-12(19)20/h1-2,5H,3-4,6H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyWEPCABLAMNAIRB-UHFFFAOYSA-N
MW379.59 g/mol
LogP1.49
Rot. Bonds6

About 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid

4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid (PubChem CID 4632414) has the molecular formula C12H12BrClN2O5 and a molecular weight of 379.59 g/mol. Its IUPAC name is 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
PubChem CID4632414
Molecular FormulaC12H12BrClN2O5
Molecular Weight379.59 g/mol
Exact Mass377.96
IUPAC Name4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O5/c13-7-1-2-9(8(14)5-7)21-6-11(18)16-15-10(17)3-4-12(19)20/h1-2,5H,3-4,6H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyWEPCABLAMNAIRB-UHFFFAOYSA-N
XLogP1.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 3650888
2-(4-bromo-2-chlorophenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4633037
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-naphthalen-2-yloxyacetohydrazide
CID 4632609
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 4632407
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
2-(4-bromo-2-chlorophenoxy)-N-cyanoacetamide
CID 79194704
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-cyclohexylurea
CID 4981145
3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
CID 4924066
(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833666

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid (CID 4632414) is 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid is O=C(O)CCC(=O)NNC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is WEPCABLAMNAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O5/c13-7-1-2-9(8(14)5-7)21-6-11(18)16-15-10(17)3-4-12(19)20/h1-2,5H,3-4,6H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid?
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 379.59 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 4632414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).