2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

C10H9ClFNO3 — CID 82720880

IUPAC2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESO=C(O)CC1CNc2cc(Cl)c(F)cc2O1
InChIInChI=1S/C10H9ClFNO3/c11-6-2-8-9(3-7(6)12)16-5(4-13-8)1-10(14)15/h2-3,5,13H,1,4H2,(H,14,15)
InChIKeyXMXGZNPBQVECPT-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.13
Rot. Bonds2

About 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 82720880) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
PubChem CID82720880
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESO=C(O)CC1CNc2cc(Cl)c(F)cc2O1
InChIInChI=1S/C10H9ClFNO3/c11-6-2-8-9(3-7(6)12)16-5(4-13-8)1-10(14)15/h2-3,5,13H,1,4H2,(H,14,15)
InChIKeyXMXGZNPBQVECPT-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82720878
2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 81433230
methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 59367933
6-chloro-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82720881
6-chloro-2-(2-chlorophenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 82720155
6-chloro-2-(2,5-dichlorophenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 82719847
6-chloro-7-fluoro-2-(furan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82720260
2-(8-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 81495370
2-(6-chloro-4-oxo-2,3-dihydrochromen-2-yl)acetic acid
CID 59766136
2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 114910394
3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
CID 129278229
2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 22667843

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (CID 82720880) is 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is O=C(O)CC1CNc2cc(Cl)c(F)cc2O1.
What is the InChIKey of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is XMXGZNPBQVECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c11-6-2-8-9(3-7(6)12)16-5(4-13-8)1-10(14)15/h2-3,5,13H,1,4H2,(H,14,15).
What are the key properties of 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 245.64 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 82720880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).