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

C10H9ClFNO3 — CID 171788023

IUPACmethyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1NCCO2
InChIInChI=1S/C10H9ClFNO3/c1-15-10(14)7-8(12)5(11)4-6-9(7)13-2-3-16-6/h4,13H,2-3H2,1H3
InChIKeyJFOGVMLYYFOXBW-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.07
Rot. Bonds1

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

methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (PubChem CID 171788023) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
PubChem CID171788023
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Namemethyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1c(F)c(Cl)cc2c1NCCO2
InChIInChI=1S/C10H9ClFNO3/c1-15-10(14)7-8(12)5(11)4-6-9(7)13-2-3-16-6/h4,13H,2-3H2,1H3
InChIKeyJFOGVMLYYFOXBW-UHFFFAOYSA-N
XLogP2.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (CID 171788023) is methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate is COC(=O)c1c(F)c(Cl)cc2c1NCCO2.
What is the InChIKey of methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
The InChIKey is JFOGVMLYYFOXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-15-10(14)7-8(12)5(11)4-6-9(7)13-2-3-16-6/h4,13H,2-3H2,1H3.
What are the key properties of methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate?
methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate has a molecular weight of 245.64 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 171788023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).