4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C10H11NO3 — CID 10655404

IUPAC4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCN1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C10H11NO3/c1-11-5-6-14-9-7(10(12)13)3-2-4-8(9)11/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyLOMBTNSVSZTUDK-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.21
Rot. Bonds1

About 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 10655404) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID10655404
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCN1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C10H11NO3/c1-11-5-6-14-9-7(10(12)13)3-2-4-8(9)11/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyLOMBTNSVSZTUDK-UHFFFAOYSA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Metabutoxycaine
CID 19247
Metabutoxycaine hydrochloride
CID 3047773
N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid
CID 4310
1-piperazineethanol, 4-(3-(trifluoromethyl)phenyl)-, mono(2-(acetyloxy)benzoate) (salt)
CID 3042924
4-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 24206115
2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162659176
methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 16244461
3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 18354941
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 23770643
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 50987804
3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 53403838
3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 53403841

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 10655404) is 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is CN1CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is LOMBTNSVSZTUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-11-5-6-14-9-7(10(12)13)3-2-4-8(9)11/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 10655404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).