7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid

C12H13ClFNO3 — CID 171788119

IUPAC7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
SMILESCCCN1CCOc2cc(Cl)c(F)c(C(=O)O)c21
InChIInChI=1S/C12H13ClFNO3/c1-2-3-15-4-5-18-8-6-7(13)10(14)9(11(8)15)12(16)17/h6H,2-5H2,1H3,(H,16,17)
InChIKeyXVNYLSMHHUGNIH-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.79
Rot. Bonds3

About 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid

7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid (PubChem CID 171788119) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
PubChem CID171788119
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
SMILESCCCN1CCOc2cc(Cl)c(F)c(C(=O)O)c21
InChIInChI=1S/C12H13ClFNO3/c1-2-3-15-4-5-18-8-6-7(13)10(14)9(11(8)15)12(16)17/h6H,2-5H2,1H3,(H,16,17)
InChIKeyXVNYLSMHHUGNIH-UHFFFAOYSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid (CID 171788119) is 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid is CCCN1CCOc2cc(Cl)c(F)c(C(=O)O)c21.
What is the InChIKey of 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The InChIKey is XVNYLSMHHUGNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-2-3-15-4-5-18-8-6-7(13)10(14)9(11(8)15)12(16)17/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid has a molecular weight of 273.69 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-propyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid is sourced from PubChem (CID 171788119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).