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

C14H19NO3 — CID 82162497

IUPAC2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1(CC)CN(CC(=O)O)c2ccccc2O1
InChIInChI=1S/C14H19NO3/c1-3-14(4-2)10-15(9-13(16)17)11-7-5-6-8-12(11)18-14/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyVRCACFUHXFURKV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.53
Rot. Bonds4

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

2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82162497) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82162497
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1(CC)CN(CC(=O)O)c2ccccc2O1
InChIInChI=1S/C14H19NO3/c1-3-14(4-2)10-15(9-13(16)17)11-7-5-6-8-12(11)18-14/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyVRCACFUHXFURKV-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.53
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-3H-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid (CID 82162497) is 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid is CCC1(CC)CN(CC(=O)O)c2ccccc2O1.
What is the InChIKey of 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is VRCACFUHXFURKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-14(4-2)10-15(9-13(16)17)11-7-5-6-8-12(11)18-14/h5-8H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid?
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.53, 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-3H-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82162497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).