4-methyl-1,4-benzoxazine-7-carboxylic acid

C10H9NO3 — CID 71447325

IUPAC4-methyl-1,4-benzoxazine-7-carboxylic acid
SMILESCN1C=COc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H9NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-6H,1H3,(H,12,13)
InChIKeyUPWZRXYBEWFPOC-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.68
Rot. Bonds1

About 4-methyl-1,4-benzoxazine-7-carboxylic acid

4-methyl-1,4-benzoxazine-7-carboxylic acid (PubChem CID 71447325) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-methyl-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1,4-benzoxazine-7-carboxylic acid
PubChem CID71447325
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name4-methyl-1,4-benzoxazine-7-carboxylic acid
SMILESCN1C=COc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H9NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-6H,1H3,(H,12,13)
InChIKeyUPWZRXYBEWFPOC-UHFFFAOYSA-N
XLogP1.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
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3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
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4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
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(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
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(3S)-1,3-dimethyl-2-oxo-3H-indole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 4-methyl-1,4-benzoxazine-7-carboxylic acid (CID 71447325) is 4-methyl-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 4-methyl-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 4-methyl-1,4-benzoxazine-7-carboxylic acid is CN1C=COc2cc(C(=O)O)ccc21.
What is the InChIKey of 4-methyl-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is UPWZRXYBEWFPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-6H,1H3,(H,12,13).
What are the key properties of 4-methyl-1,4-benzoxazine-7-carboxylic acid?
4-methyl-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 71447325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).