methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate

C11H11ClFNO3 — CID 177336521

IUPACmethyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1N(C)CCO2
InChIInChI=1S/C11H11ClFNO3/c1-14-3-4-17-7-5-6(12)9(13)8(10(7)14)11(15)16-2/h5H,3-4H2,1-2H3
InChIKeySAKNIGNGQHJDBV-UHFFFAOYSA-N
MW259.66 g/mol
LogP2.09
Rot. Bonds1

About methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate

methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (PubChem CID 177336521) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
PubChem CID177336521
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Namemethyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1N(C)CCO2
InChIInChI=1S/C11H11ClFNO3/c1-14-3-4-17-7-5-6(12)9(13)8(10(7)14)11(15)16-2/h5H,3-4H2,1-2H3
InChIKeySAKNIGNGQHJDBV-UHFFFAOYSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (CID 177336521) is methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is COC(=O)c1c(F)c(Cl)cc2c1N(C)CCO2.
What is the InChIKey of methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The InChIKey is SAKNIGNGQHJDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-14-3-4-17-7-5-6(12)9(13)8(10(7)14)11(15)16-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate has a molecular weight of 259.66 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 177336521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).