2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid

C15H21NO3 — CID 82162526

IUPAC2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1(CC)CN(CC(=O)O)c2cc(C)ccc2O1
InChIInChI=1S/C15H21NO3/c1-4-15(5-2)10-16(9-14(17)18)12-8-11(3)6-7-13(12)19-15/h6-8H,4-5,9-10H2,1-3H3,(H,17,18)
InChIKeyDNRICLHCHHYPGM-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.84
Rot. Bonds4

About 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid

2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82162526) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82162526
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1(CC)CN(CC(=O)O)c2cc(C)ccc2O1
InChIInChI=1S/C15H21NO3/c1-4-15(5-2)10-16(9-14(17)18)12-8-11(3)6-7-13(12)19-15/h6-8H,4-5,9-10H2,1-3H3,(H,17,18)
InChIKeyDNRICLHCHHYPGM-UHFFFAOYSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid (CID 82162526) is 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid is CCC1(CC)CN(CC(=O)O)c2cc(C)ccc2O1.
What is the InChIKey of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is DNRICLHCHHYPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-15(5-2)10-16(9-14(17)18)12-8-11(3)6-7-13(12)19-15/h6-8H,4-5,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid?
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82162526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).