3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid

C10H9N3O3 — CID 69448278

IUPAC3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid
SMILESN#Cc1ccc(NNC(=O)CC(=O)O)cc1
InChIInChI=1S/C10H9N3O3/c11-6-7-1-3-8(4-2-7)12-13-9(14)5-10(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKeyBHIVBHQHYMBGIK-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.48
Rot. Bonds4

About 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid

3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid (PubChem CID 69448278) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid
PubChem CID69448278
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid
SMILESN#Cc1ccc(NNC(=O)CC(=O)O)cc1
InChIInChI=1S/C10H9N3O3/c11-6-7-1-3-8(4-2-7)12-13-9(14)5-10(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKeyBHIVBHQHYMBGIK-UHFFFAOYSA-N
XLogP0.48
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

3-oxo-3-(2-phenylhydrazinyl)propanoic acid;hydrochloride
CID 174791706
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
N-(4-cyanophenyl)-2-hydroxyprop-2-enamide
CID 141009909
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
3-(4-cyanoanilino)-N-methylpropanamide
CID 60967721
N-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl]-2-hydroxyacetamide
CID 125463979
2-[(4-cyanophenyl)sulfamoylamino]acetic acid
CID 14363956
N-(4-cyanophenyl)-N'-(4-iodophenyl)propanediamide
CID 138582542
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
2-[2-(4-cyanoanilino)ethoxy]acetic acid
CID 79456667

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid (CID 69448278) is 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid is N#Cc1ccc(NNC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid?
The InChIKey is BHIVBHQHYMBGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-6-7-1-3-8(4-2-7)12-13-9(14)5-10(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid?
3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)hydrazinyl]-3-oxopropanoic acid is sourced from PubChem (CID 69448278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).