2H-3,1-benzoxazine-7-carboxylic acid

C9H7NO3 — CID 91584751

IUPAC2H-3,1-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)=NCOC=2
InChIInChI=1S/C9H7NO3/c11-9(12)6-1-2-7-4-13-5-10-8(7)3-6/h1-4H,5H2,(H,11,12)
InChIKeyXWENCCREEJLPQG-UHFFFAOYSA-N
MW177.16 g/mol
LogP-0.27
Rot. Bonds1

About 2H-3,1-benzoxazine-7-carboxylic acid

2H-3,1-benzoxazine-7-carboxylic acid (PubChem CID 91584751) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2H-3,1-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name2H-3,1-benzoxazine-7-carboxylic acid
PubChem CID91584751
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2H-3,1-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)=NCOC=2
InChIInChI=1S/C9H7NO3/c11-9(12)6-1-2-7-4-13-5-10-8(7)3-6/h1-4H,5H2,(H,11,12)
InChIKeyXWENCCREEJLPQG-UHFFFAOYSA-N
XLogP-0.27
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-3,1-benzoxazine-6-carboxylic acid
CID 140976927
ethyl 2H-3,1-benzoxazine-6-carboxylate
CID 140976929
(4Z)-3-methylimino-4-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497137
(3Z)-4-methylimino-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497201
3,4-Bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid
CID 144570174
2-oxo-3H-quinoline-7-carboxylic acid
CID 152026221
2,3-Dihydroquinoline-7-carboxylic acid
CID 176021571
2,3-Dihydroquinoline-6-carboxylic acid
CID 177709356
2,3-Dihydroquinoxaline-6-carboxylic acid
CID 45121575
3-Methyl-2-oxo-1,2-dihydro-6-quinolinecarboxylic acid
CID 76851285

Frequently Asked Questions

What is the IUPAC name of 2H-3,1-benzoxazine-7-carboxylic acid?
The IUPAC name of 2H-3,1-benzoxazine-7-carboxylic acid (CID 91584751) is 2H-3,1-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 2H-3,1-benzoxazine-7-carboxylic acid?
The canonical SMILES for 2H-3,1-benzoxazine-7-carboxylic acid is O=C(O)c1ccc2c(c1)=NCOC=2.
What is the InChIKey of 2H-3,1-benzoxazine-7-carboxylic acid?
The InChIKey is XWENCCREEJLPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-9(12)6-1-2-7-4-13-5-10-8(7)3-6/h1-4H,5H2,(H,11,12).
What are the key properties of 2H-3,1-benzoxazine-7-carboxylic acid?
2H-3,1-benzoxazine-7-carboxylic acid has a molecular weight of 177.16 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-3,1-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 91584751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).