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

C13H14N2O5 — CID 6171221

IUPAC(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
SMILESCc1ccccc1OCC(=O)NNC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14N2O5/c1-9-4-2-3-5-10(9)20-8-12(17)15-14-11(16)6-7-13(18)19/h2-7H,8H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+
InChIKeyUZFQXHQZCUHIIW-VOTSOKGWSA-N
MW278.26 g/mol
LogP0.16
Rot. Bonds5

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

(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 6171221) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
PubChem CID6171221
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
SMILESCc1ccccc1OCC(=O)NNC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14N2O5/c1-9-4-2-3-5-10(9)20-8-12(17)15-14-11(16)6-7-13(18)19/h2-7H,8H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+
InChIKeyUZFQXHQZCUHIIW-VOTSOKGWSA-N
XLogP0.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.16
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

(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 6131518
(E)-N'-[2-(2-methylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 6297721
(E)-N'-[2-(2,3-dimethylphenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 17343908
2-(2-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 5089372
4-oxo-4-[2-[2-(4-phenylphenoxy)acetyl]hydrazinyl]but-2-enoic acid
CID 3272793
2-(4-ethoxyphenoxy)-N'-[2-(2-methylphenoxy)acetyl]acetohydrazide
CID 7700204
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N'-[2-(2-methylphenoxy)acetyl]prop-2-enehydrazide
CID 9320640
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 3253187
3-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-N-phenylbut-3-enamide
CID 4582933
2-methoxy-N'-[2-(2-methylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4166134
N-(4-hydroxyphenyl)-2-(2-methylphenoxy)acetamide
CID 38113216
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 3488463

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid (CID 6171221) is (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is Cc1ccccc1OCC(=O)NNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is UZFQXHQZCUHIIW-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-9-4-2-3-5-10(9)20-8-12(17)15-14-11(16)6-7-13(18)19/h2-7H,8H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+.
What are the key properties of (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
(E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6171221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).