5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

C9H10N2O3 — CID 172824544

IUPAC5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESNc1cc(C(=O)O)cc2c1NCCO2
InChIInChI=1S/C9H10N2O3/c10-6-3-5(9(12)13)4-7-8(6)11-1-2-14-7/h3-4,11H,1-2,10H2,(H,12,13)
InChIKeyURIYMCBBLUHEHV-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.77
Rot. Bonds1

About 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (PubChem CID 172824544) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
PubChem CID172824544
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESNc1cc(C(=O)O)cc2c1NCCO2
InChIInChI=1S/C9H10N2O3/c10-6-3-5(9(12)13)4-7-8(6)11-1-2-14-7/h3-4,11H,1-2,10H2,(H,12,13)
InChIKeyURIYMCBBLUHEHV-UHFFFAOYSA-N
XLogP0.77
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
CID 14988451
6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide
CID 162616508
3,5-diamino-4-morpholin-4-ylbenzoic acid
CID 121474247
7,8,9,10-tetrahydro-6H-pyrido[3,2-b][1,4]oxazocine-3-carboxylic acid
CID 154995181
(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122440187
diethyl (15E)-11,20-diamino-4-morpholin-4-yl-2,6-dioxa-13,18-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,15,19,21-heptaene-9,22-dicarboxylate
CID 165153049
4-amino-2-oxo-1,3-dihydroindole-6-carboxylic acid
CID 84663755
tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666975
9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid
CID 165457907
7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine
CID 90244476
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl(pyrrolidin-1-yl)methanone
CID 142494924

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (CID 172824544) is 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is Nc1cc(C(=O)O)cc2c1NCCO2.
What is the InChIKey of 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is URIYMCBBLUHEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-6-3-5(9(12)13)4-7-8(6)11-1-2-14-7/h3-4,11H,1-2,10H2,(H,12,13).
What are the key properties of 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 172824544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).