3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

C10H11NO3 — CID 152767426

IUPAC3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESCC1COc2ccccc2N1C(=O)O
InChIInChI=1S/C10H11NO3/c1-7-6-14-9-5-3-2-4-8(9)11(7)10(12)13/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyJDUCBQRNGOSNDG-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.95
Rot. Bonds

About 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (PubChem CID 152767426) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
PubChem CID152767426
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESCC1COc2ccccc2N1C(=O)O
InChIInChI=1S/C10H11NO3/c1-7-6-14-9-5-3-2-4-8(9)11(7)10(12)13/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyJDUCBQRNGOSNDG-UHFFFAOYSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
CID 96519804
2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110729541
(2,6-dimethyl-3-pyridinyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71987114
(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71924779
(3R)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318937
(3S)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318935
(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318938
(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898926
2-(3-fluorophenoxy)-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110729565
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 138039161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The IUPAC name of 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (CID 152767426) is 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The canonical SMILES for 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is CC1COc2ccccc2N1C(=O)O.
What is the InChIKey of 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The InChIKey is JDUCBQRNGOSNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7-6-14-9-5-3-2-4-8(9)11(7)10(12)13/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 152767426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).