3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid

C15H13N3O3 — CID 82368259

IUPAC3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid
SMILESNc1ccc2c(c1)N=C(Nc1cccc(C(=O)O)c1)CO2
InChIInChI=1S/C15H13N3O3/c16-10-4-5-13-12(7-10)18-14(8-21-13)17-11-3-1-2-9(6-11)15(19)20/h1-7H,8,16H2,(H,17,18)(H,19,20)
InChIKeyLCYYGDPKPSNRQW-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.50
Rot. Bonds2

About 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid

3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid (PubChem CID 82368259) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid
PubChem CID82368259
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid
SMILESNc1ccc2c(c1)N=C(Nc1cccc(C(=O)O)c1)CO2
InChIInChI=1S/C15H13N3O3/c16-10-4-5-13-12(7-10)18-14(8-21-13)17-11-3-1-2-9(6-11)15(19)20/h1-7H,8,16H2,(H,17,18)(H,19,20)
InChIKeyLCYYGDPKPSNRQW-UHFFFAOYSA-N
XLogP2.50
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate
CID 82368287
3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine
CID 82368442
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-aminobenzoic acid;azane
CID 159954068
3-(1H-pyrazol-4-ylamino)benzoic acid
CID 115022807
3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid
CID 115031293
3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine
CID 82368450
3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid
CID 114570420
3-[(3-carbamoyl-2-pyridinyl)amino]benzoic acid
CID 43358933
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
ethane;3-hydrazinylbenzoic acid
CID 142968377
3-(2,6-dichloroanilino)benzoic acid
CID 56930861

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid (CID 82368259) is 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid is Nc1ccc2c(c1)N=C(Nc1cccc(C(=O)O)c1)CO2.
What is the InChIKey of 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid?
The InChIKey is LCYYGDPKPSNRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-10-4-5-13-12(7-10)18-14(8-21-13)17-11-3-1-2-9(6-11)15(19)20/h1-7H,8,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid?
3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid is sourced from PubChem (CID 82368259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).