4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid

C12H11BrN2O5 — CID 3488463

IUPAC4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O5/c13-8-1-3-9(4-2-8)20-7-11(17)15-14-10(16)5-6-12(18)19/h1-6H,7H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMQBINAYMLCERPM-UHFFFAOYSA-N
MW343.13 g/mol
LogP0.62
Rot. Bonds5

About 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid

4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 3488463) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
PubChem CID3488463
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O5/c13-8-1-3-9(4-2-8)20-7-11(17)15-14-10(16)5-6-12(18)19/h1-6H,7H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMQBINAYMLCERPM-UHFFFAOYSA-N
XLogP0.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[2-[2-(4-phenylphenoxy)acetyl]hydrazinyl]but-2-enoic acid
CID 3272793
[[2-(4-bromophenoxy)acetyl]amino]thiourea
CID 46706012
(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 6131518
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] benzoate
CID 7868379
[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
CID 9417596
(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 6171221
N'-[2-(4-bromophenoxy)acetyl]-2-(diethylamino)acetohydrazide
CID 78807447
4-bromo-N'-[2-(4-chlorophenoxy)acetyl]benzohydrazide
CID 4811581
N'-[2-(4-bromophenoxy)acetyl]-3-ethoxypropanehydrazide
CID 17357887
N-(4-bromophenyl)-2-(4-iodophenoxy)acetamide
CID 55027089
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 1049136
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid (CID 3488463) is 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is MQBINAYMLCERPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c13-8-1-3-9(4-2-8)20-7-11(17)15-14-10(16)5-6-12(18)19/h1-6H,7H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 343.13 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3488463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).