8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

C16H15NO3 — CID 167926580

IUPAC8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c1OC(C(=O)O)CN2
InChIInChI=1S/C16H15NO3/c1-10-5-2-3-6-11(10)12-7-4-8-13-15(12)20-14(9-17-13)16(18)19/h2-8,14,17H,9H2,1H3,(H,18,19)
InChIKeyOPKXYYTYUOFQBW-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.92
Rot. Bonds2

About 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 167926580) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
PubChem CID167926580
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c1OC(C(=O)O)CN2
InChIInChI=1S/C16H15NO3/c1-10-5-2-3-6-11(10)12-7-4-8-13-15(12)20-14(9-17-13)16(18)19/h2-8,14,17H,9H2,1H3,(H,18,19)
InChIKeyOPKXYYTYUOFQBW-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (CID 167926580) is 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is Cc1ccccc1-c1cccc2c1OC(C(=O)O)CN2.
What is the InChIKey of 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is OPKXYYTYUOFQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-5-2-3-6-11(10)12-7-4-8-13-15(12)20-14(9-17-13)16(18)19/h2-8,14,17H,9H2,1H3,(H,18,19).
What are the key properties of 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 167926580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).