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

C13H15ClFNO3 — CID 171788027

IUPACmethyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCCCN1CCOc2cc(Cl)c(F)c(C(=O)OC)c21
InChIInChI=1S/C13H15ClFNO3/c1-3-4-16-5-6-19-9-7-8(14)11(15)10(12(9)16)13(17)18-2/h7H,3-6H2,1-2H3
InChIKeyFTZYIYYPSWBYCT-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.87
Rot. Bonds3

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

methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (PubChem CID 171788027) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
PubChem CID171788027
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namemethyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCCCN1CCOc2cc(Cl)c(F)c(C(=O)OC)c21
InChIInChI=1S/C13H15ClFNO3/c1-3-4-16-5-6-19-9-7-8(14)11(15)10(12(9)16)13(17)18-2/h7H,3-6H2,1-2H3
InChIKeyFTZYIYYPSWBYCT-UHFFFAOYSA-N
XLogP2.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.87
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-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (CID 171788027) is methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is CCCN1CCOc2cc(Cl)c(F)c(C(=O)OC)c21.
What is the InChIKey of methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The InChIKey is FTZYIYYPSWBYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-4-16-5-6-19-9-7-8(14)11(15)10(12(9)16)13(17)18-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
methyl 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate has a molecular weight of 287.72 g/mol, XLogP of 2.87, 3 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-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 171788027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).