2H-1,2-benzoxazine-3-carboxylic acid

C9H7NO3 — CID 19106824

IUPAC2H-1,2-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2ON1
InChIInChI=1S/C9H7NO3/c11-9(12)7-5-6-3-1-2-4-8(6)13-10-7/h1-5,10H,(H,11,12)
InChIKeyZMDQWHCTODNNLT-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.01
Rot. Bonds1

About 2H-1,2-benzoxazine-3-carboxylic acid

2H-1,2-benzoxazine-3-carboxylic acid (PubChem CID 19106824) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2H-1,2-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name2H-1,2-benzoxazine-3-carboxylic acid
PubChem CID19106824
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2H-1,2-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2ON1
InChIInChI=1S/C9H7NO3/c11-9(12)7-5-6-3-1-2-4-8(6)13-10-7/h1-5,10H,(H,11,12)
InChIKeyZMDQWHCTODNNLT-UHFFFAOYSA-N
XLogP1.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2H-1,2-benzoxazin-3-ol
CID 22992156
2-(2H-1,2-benzoxazin-3-yl)ethanol
CID 141451515
2H-1,2-benzoxazin-3-yl(trimethyl)silane
CID 175984014
1-hydroxy-1,2-dihydroisoquinoline-3-carboxylic acid
CID 141151611
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
3-ethyl-2H-1,2-benzoxazine
CID 118169184
ethane;2-methyl-2H-chromene-3-carboxylic acid
CID 91304303
3-propyl-2H-chromene-2-carboxylic acid
CID 90834932
3-pyrimidin-2-yl-2H-1,2-benzoxazine
CID 171618838
2-formyl-2H-chromene-3-carboxylic acid
CID 87892181
2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 154448945
3-(2H-chromen-3-yl)prop-2-enoic acid
CID 53405773

Frequently Asked Questions

What is the IUPAC name of 2H-1,2-benzoxazine-3-carboxylic acid?
The IUPAC name of 2H-1,2-benzoxazine-3-carboxylic acid (CID 19106824) is 2H-1,2-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 2H-1,2-benzoxazine-3-carboxylic acid?
The canonical SMILES for 2H-1,2-benzoxazine-3-carboxylic acid is O=C(O)C1=Cc2ccccc2ON1.
What is the InChIKey of 2H-1,2-benzoxazine-3-carboxylic acid?
The InChIKey is ZMDQWHCTODNNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-9(12)7-5-6-3-1-2-4-8(6)13-10-7/h1-5,10H,(H,11,12).
What are the key properties of 2H-1,2-benzoxazine-3-carboxylic acid?
2H-1,2-benzoxazine-3-carboxylic acid has a molecular weight of 177.16 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 19106824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).