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

C9H9NO3 — CID 14988451

IUPAC3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
SMILESO=C(O)c1cccc2c1NCCO2
InChIInChI=1S/C9H9NO3/c11-9(12)6-2-1-3-7-8(6)10-4-5-13-7/h1-3,10H,4-5H2,(H,11,12)
InChIKeyPXUXUJPEQCJYIM-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.19
Rot. Bonds1

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

3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid (PubChem CID 14988451) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
PubChem CID14988451
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
SMILESO=C(O)c1cccc2c1NCCO2
InChIInChI=1S/C9H9NO3/c11-9(12)6-2-1-3-7-8(6)10-4-5-13-7/h1-3,10H,4-5H2,(H,11,12)
InChIKeyPXUXUJPEQCJYIM-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate
CID 115098661
[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone
CID 166391152
4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid
CID 115100144
2,2-dimethylpropane;5-methoxy-3,4-dihydro-2H-1,4-benzoxazine
CID 159928014
5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 172824544
4-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
CID 56766062
5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 137426093
9-chloro-10H-phenoxazine-1-carboxylic acid
CID 151951306
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid
CID 83822514
3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid
CID 154339711
5,6-difluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 166065942
1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 83840877

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid (CID 14988451) is 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid is O=C(O)c1cccc2c1NCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
The InChIKey is PXUXUJPEQCJYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)6-2-1-3-7-8(6)10-4-5-13-7/h1-3,10H,4-5H2,(H,11,12).
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid?
3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid has a molecular weight of 179.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid is sourced from PubChem (CID 14988451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).