2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid

C10H10ClNO3 — CID 54595721

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)CN1CCOc2ccc(Cl)cc21
InChIInChI=1S/C10H10ClNO3/c11-7-1-2-9-8(5-7)12(3-4-15-9)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyFRQKWAZYAVUMAM-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.62
Rot. Bonds2

About 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 54595721) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
PubChem CID54595721
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)CN1CCOc2ccc(Cl)cc21
InChIInChI=1S/C10H10ClNO3/c11-7-1-2-9-8(5-7)12(3-4-15-9)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyFRQKWAZYAVUMAM-UHFFFAOYSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid (CID 54595721) is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid is O=C(O)CN1CCOc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is FRQKWAZYAVUMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-7-1-2-9-8(5-7)12(3-4-15-9)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14).
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid?
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 227.65 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 54595721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).