methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

C10H10FNO3 — CID 45043236

IUPACmethyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)NCCO2
InChIInChI=1S/C10H10FNO3/c1-14-10(13)6-4-7(11)9-8(5-6)12-2-3-15-9/h4-5,12H,2-3H2,1H3
InChIKeyIERHOWCAQGPDKW-UHFFFAOYSA-N
MW211.19 g/mol
LogP1.42
Rot. Bonds1

About methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (PubChem CID 45043236) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
PubChem CID45043236
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Namemethyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)NCCO2
InChIInChI=1S/C10H10FNO3/c1-14-10(13)6-4-7(11)9-8(5-6)12-2-3-15-9/h4-5,12H,2-3H2,1H3
InChIKeyIERHOWCAQGPDKW-UHFFFAOYSA-N
XLogP1.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (CID 45043236) is methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc(F)c2c(c1)NCCO2.
What is the InChIKey of methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The InChIKey is IERHOWCAQGPDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-14-10(13)6-4-7(11)9-8(5-6)12-2-3-15-9/h4-5,12H,2-3H2,1H3.
What are the key properties of methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate has a molecular weight of 211.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 45043236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).