4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid

C16H15NO3 — CID 82379365

IUPAC4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCN2Cc1ccccc1
InChIInChI=1S/C16H15NO3/c18-16(19)13-6-7-14-15(10-13)20-9-8-17(14)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyPLFPOLWSTADITI-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.78
Rot. Bonds3

About 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid

4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid (PubChem CID 82379365) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
PubChem CID82379365
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCN2Cc1ccccc1
InChIInChI=1S/C16H15NO3/c18-16(19)13-6-7-14-15(10-13)20-9-8-17(14)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyPLFPOLWSTADITI-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid (CID 82379365) is 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid is O=C(O)c1ccc2c(c1)OCCN2Cc1ccccc1.
What is the InChIKey of 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is PLFPOLWSTADITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(19)13-6-7-14-15(10-13)20-9-8-17(14)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19).
What are the key properties of 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid?
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 82379365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).