(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid

C9H9NO3 — CID 95426412

IUPAC(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccccc2N1
InChIInChI=1S/C9H9NO3/c11-9(12)7-5-13-8-4-2-1-3-6(8)10-7/h1-4,7,10H,5H2,(H,11,12)/t7-/m0/s1
InChIKeyXJOVYLOTGICYMO-ZETCQYMHSA-N
MW179.18 g/mol
LogP0.94
Rot. Bonds1

About (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid

(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid (PubChem CID 95426412) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
PubChem CID95426412
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccccc2N1
InChIInChI=1S/C9H9NO3/c11-9(12)7-5-13-8-4-2-1-3-6(8)10-7/h1-4,7,10H,5H2,(H,11,12)/t7-/m0/s1
InChIKeyXJOVYLOTGICYMO-ZETCQYMHSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 117110717
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
2,3,4,5-tetrahydro-1,5-benzoxazepine-4-carboxamide
CID 173209425
5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 117110701
N-(1-naphthalen-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide
CID 77467348
ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 158675518
argon;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 158312958
(3R)-3-benzyl-3,4-dihydro-2H-1,4-benzoxazine
CID 11195468
3-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 84652608
2,3-dihydro-1H-indole-2-carboxylic acid;methanol
CID 174391428
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
2,3,4,5-tetrahydro-1H-1-benzazepine-2-carboxylic acid
CID 75355585

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The IUPAC name of (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid (CID 95426412) is (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid.
What is the SMILES notation for (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The canonical SMILES for (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid is O=C(O)[C@@H]1COc2ccccc2N1.
What is the InChIKey of (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The InChIKey is XJOVYLOTGICYMO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)7-5-13-8-4-2-1-3-6(8)10-7/h1-4,7,10H,5H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid has a molecular weight of 179.18 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 95426412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).