2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid

C14H19NO3 — CID 82142563

IUPAC2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESCCc1ccc2c(c1)N(CC(=O)O)CC(C)(C)O2
InChIInChI=1S/C14H19NO3/c1-4-10-5-6-12-11(7-10)15(8-13(16)17)9-14(2,3)18-12/h5-7H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyKULLPGKQYVLHPQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.31
Rot. Bonds3

About 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid

2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82142563) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82142563
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESCCc1ccc2c(c1)N(CC(=O)O)CC(C)(C)O2
InChIInChI=1S/C14H19NO3/c1-4-10-5-6-12-11(7-10)15(8-13(16)17)9-14(2,3)18-12/h5-7H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyKULLPGKQYVLHPQ-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid
CID 82142472
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
CID 82340320
2-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 167943287
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162497
1-(2,2-dimethyl-4-propyl-3H-1,4-benzoxazin-6-yl)propan-2-amine
CID 82340334
2-(6-ethyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142762
2-(6-ethylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-yl)acetic acid
CID 82047405
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid
CID 82086114

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid (CID 82142563) is 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid is CCc1ccc2c(c1)N(CC(=O)O)CC(C)(C)O2.
What is the InChIKey of 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is KULLPGKQYVLHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-10-5-6-12-11(7-10)15(8-13(16)17)9-14(2,3)18-12/h5-7H,4,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid?
2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82142563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).