3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid

C16H17NO3 — CID 84641614

IUPAC3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
SMILESCN1c2ccc3ccccc3c2OCC1CCC(=O)O
InChIInChI=1S/C16H17NO3/c1-17-12(7-9-15(18)19)10-20-16-13-5-3-2-4-11(13)6-8-14(16)17/h2-6,8,12H,7,9-10H2,1H3,(H,18,19)
InChIKeyIQWBZCGWPUASHB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.90
Rot. Bonds3

About 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid

3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid (PubChem CID 84641614) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
PubChem CID84641614
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
SMILESCN1c2ccc3ccccc3c2OCC1CCC(=O)O
InChIInChI=1S/C16H17NO3/c1-17-12(7-9-15(18)19)10-20-16-13-5-3-2-4-11(13)6-8-14(16)17/h2-6,8,12H,7,9-10H2,1H3,(H,18,19)
InChIKeyIQWBZCGWPUASHB-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
The IUPAC name of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid (CID 84641614) is 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
The canonical SMILES for 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid is CN1c2ccc3ccccc3c2OCC1CCC(=O)O.
What is the InChIKey of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
The InChIKey is IQWBZCGWPUASHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17-12(7-9-15(18)19)10-20-16-13-5-3-2-4-11(13)6-8-14(16)17/h2-6,8,12H,7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid?
3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid is sourced from PubChem (CID 84641614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).