4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid

C18H16N4O3 — CID 801781

IUPAC4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid
SMILESO=C(O)CCC(=O)NNc1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C18H16N4O3/c23-15(10-11-16(24)25)21-22-18-17(12-6-2-1-3-7-12)19-13-8-4-5-9-14(13)20-18/h1-9H,10-11H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyRBTFLNLHSJLUAK-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.60
Rot. Bonds6

About 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid

4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid (PubChem CID 801781) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid
PubChem CID801781
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid
SMILESO=C(O)CCC(=O)NNc1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C18H16N4O3/c23-15(10-11-16(24)25)21-22-18-17(12-6-2-1-3-7-12)19-13-8-4-5-9-14(13)20-18/h1-9H,10-11H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyRBTFLNLHSJLUAK-UHFFFAOYSA-N
XLogP2.60
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid (CID 801781) is 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid is O=C(O)CCC(=O)NNc1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid?
The InChIKey is RBTFLNLHSJLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-15(10-11-16(24)25)21-22-18-17(12-6-2-1-3-7-12)19-13-8-4-5-9-14(13)20-18/h1-9H,10-11H2,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid?
4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(3-phenylquinoxalin-2-yl)hydrazinyl]butanoic acid is sourced from PubChem (CID 801781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).