3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid

C12H14N2O3 — CID 4183028

IUPAC3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid
SMILESC=C(NNC(=O)CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O3/c1-8-3-5-10(6-4-8)9(2)13-14-11(15)7-12(16)17/h3-6,13H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDIJQYSXQWLXASS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.06
Rot. Bonds5

About 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid

3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid (PubChem CID 4183028) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid
PubChem CID4183028
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid
SMILESC=C(NNC(=O)CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O3/c1-8-3-5-10(6-4-8)9(2)13-14-11(15)7-12(16)17/h3-6,13H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDIJQYSXQWLXASS-UHFFFAOYSA-N
XLogP1.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid (CID 4183028) is 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid is C=C(NNC(=O)CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid?
The InChIKey is DIJQYSXQWLXASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-3-5-10(6-4-8)9(2)13-14-11(15)7-12(16)17/h3-6,13H,2,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid?
3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid is sourced from PubChem (CID 4183028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).