(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid

C14H16N2O5 — CID 6131518

IUPAC(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O5/c1-9-4-3-5-10(2)14(9)21-8-12(18)16-15-11(17)6-7-13(19)20/h3-7H,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/b7-6+
InChIKeyHPAJNSAWQFJOBM-VOTSOKGWSA-N
MW292.29 g/mol
LogP0.47
Rot. Bonds5

About (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid

(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 6131518) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
PubChem CID6131518
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O5/c1-9-4-3-5-10(2)14(9)21-8-12(18)16-15-11(17)6-7-13(19)20/h3-7H,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/b7-6+
InChIKeyHPAJNSAWQFJOBM-VOTSOKGWSA-N
XLogP0.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.47
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-methylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 6171221
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4503690
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
4-oxo-4-[2-[2-(4-phenylphenoxy)acetyl]hydrazinyl]but-2-enoic acid
CID 3272793
2-(2,6-dimethylphenoxy)-N-[1,1,2,2-tetradeuterio-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 171381792
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9087576
benzyl N-[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamate
CID 4935787
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 3488463
N-[(1R)-3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 7999402
(E)-N'-[2-(2,3-dimethylphenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 17343908
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 2210337

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid (CID 6131518) is (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is Cc1cccc(C)c1OCC(=O)NNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is HPAJNSAWQFJOBM-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-4-3-5-10(2)14(9)21-8-12(18)16-15-11(17)6-7-13(19)20/h3-7H,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/b7-6+.
What are the key properties of (E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid?
(E)-4-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.47, 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-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6131518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).