2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid

C17H15N3O3 — CID 136699960

IUPAC2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid
SMILESCc1nc2ccccc2nc1Nc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C17H15N3O3/c1-10-17(19-13-5-3-2-4-12(13)18-10)20-14-8-11(9-16(22)23)6-7-15(14)21/h2-8,21H,9H2,1H3,(H,19,20)(H,22,23)
InChIKeyDAQLYFAHDANGDQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.01
Rot. Bonds4

About 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid

2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid (PubChem CID 136699960) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid
PubChem CID136699960
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid
SMILESCc1nc2ccccc2nc1Nc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C17H15N3O3/c1-10-17(19-13-5-3-2-4-12(13)18-10)20-14-8-11(9-16(22)23)6-7-15(14)21/h2-8,21H,9H2,1H3,(H,19,20)(H,22,23)
InChIKeyDAQLYFAHDANGDQ-UHFFFAOYSA-N
XLogP3.01
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid (CID 136699960) is 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid is Cc1nc2ccccc2nc1Nc1cc(CC(=O)O)ccc1O.
What is the InChIKey of 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid?
The InChIKey is DAQLYFAHDANGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10-17(19-13-5-3-2-4-12(13)18-10)20-14-8-11(9-16(22)23)6-7-15(14)21/h2-8,21H,9H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid?
2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid has a molecular weight of 309.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[(3-methylquinoxalin-2-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 136699960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).