2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

C10H10ClNO3 — CID 81433230

IUPAC2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESO=C(O)CC1CNc2cccc(Cl)c2O1
InChIInChI=1S/C10H10ClNO3/c11-7-2-1-3-8-10(7)15-6(5-12-8)4-9(13)14/h1-3,6,12H,4-5H2,(H,13,14)
InChIKeyKUTYMLWKGNAONW-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.99
Rot. Bonds2

About 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 81433230) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
PubChem CID81433230
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESO=C(O)CC1CNc2cccc(Cl)c2O1
InChIInChI=1S/C10H10ClNO3/c11-7-2-1-3-8-10(7)15-6(5-12-8)4-9(13)14/h1-3,6,12H,4-5H2,(H,13,14)
InChIKeyKUTYMLWKGNAONW-UHFFFAOYSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (CID 81433230) is 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is O=C(O)CC1CNc2cccc(Cl)c2O1.
What is the InChIKey of 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is KUTYMLWKGNAONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-7-2-1-3-8-10(7)15-6(5-12-8)4-9(13)14/h1-3,6,12H,4-5H2,(H,13,14).
What are the key properties of 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 227.65 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 81433230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).