2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid

C9H9N3O4 — CID 115425524

IUPAC2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(=O)O
InChIInChI=1S/C9H9N3O4/c10-4-1-7-6(12-9(15)16-7)2-5(4)11-3-8(13)14/h1-2,11H,3,10H2,(H,12,15)(H,13,14)
InChIKeyHXLGYBDINCJFRP-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.20
Rot. Bonds3

About 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid

2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid (PubChem CID 115425524) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
PubChem CID115425524
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(=O)O
InChIInChI=1S/C9H9N3O4/c10-4-1-7-6(12-9(15)16-7)2-5(4)11-3-8(13)14/h1-2,11H,3,10H2,(H,12,15)(H,13,14)
InChIKeyHXLGYBDINCJFRP-UHFFFAOYSA-N
XLogP0.20
TPSA121.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
CID 106308875
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 113307392
6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
CID 107231797
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106250680
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
6-amino-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one
CID 115425546

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid?
The IUPAC name of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid (CID 115425524) is 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid is Nc1cc2oc(=O)[nH]c2cc1NCC(=O)O.
What is the InChIKey of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid?
The InChIKey is HXLGYBDINCJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c10-4-1-7-6(12-9(15)16-7)2-5(4)11-3-8(13)14/h1-2,11H,3,10H2,(H,12,15)(H,13,14).
What are the key properties of 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid?
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid has a molecular weight of 223.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid is sourced from PubChem (CID 115425524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).