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

C10H11NO4 — CID 117110701

IUPAC5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
SMILESCOc1cccc2c1NC(C(=O)O)CO2
InChIInChI=1S/C10H11NO4/c1-14-7-3-2-4-8-9(7)11-6(5-15-8)10(12)13/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyZIFPSSOZHNGLQE-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.95
Rot. Bonds2

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

5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid (PubChem CID 117110701) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
PubChem CID117110701
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
SMILESCOc1cccc2c1NC(C(=O)O)CO2
InChIInChI=1S/C10H11NO4/c1-14-7-3-2-4-8-9(7)11-6(5-15-8)10(12)13/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyZIFPSSOZHNGLQE-UHFFFAOYSA-N
XLogP0.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;N-[(5-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methyl]acetamide
CID 90710396
(5-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 59185838
methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 117110697
(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 95426412
2-[(3R)-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129462509
2-(2-methoxyphenyl)-4,5-dihydro-1H-imidazole-5-carboxylic acid
CID 84787352
6-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 114765120
(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
CID 173306528
(3R)-8-methoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 96616866
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
(4S)-4-(2,6-dimethoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183799
2,2-dimethylpropane;5-methoxy-3,4-dihydro-2H-1,4-benzoxazine
CID 159928014

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The IUPAC name of 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid (CID 117110701) is 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The canonical SMILES for 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid is COc1cccc2c1NC(C(=O)O)CO2.
What is the InChIKey of 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
The InChIKey is ZIFPSSOZHNGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-14-7-3-2-4-8-9(7)11-6(5-15-8)10(12)13/h2-4,6,11H,5H2,1H3,(H,12,13).
What are the key properties of 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid?
5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 117110701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).