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

C10H9ClFNO3 — CID 171787980

IUPAC7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
SMILESCN1CCOc2cc(Cl)c(F)c(C(=O)O)c21
InChIInChI=1S/C10H9ClFNO3/c1-13-2-3-16-6-4-5(11)8(12)7(9(6)13)10(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKeyXAARNLPTDJVLDR-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.01
Rot. Bonds1

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

7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid (PubChem CID 171787980) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
PubChem CID171787980
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
SMILESCN1CCOc2cc(Cl)c(F)c(C(=O)O)c21
InChIInChI=1S/C10H9ClFNO3/c1-13-2-3-16-6-4-5(11)8(12)7(9(6)13)10(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKeyXAARNLPTDJVLDR-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.01
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-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid (CID 171787980) is 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid is CN1CCOc2cc(Cl)c(F)c(C(=O)O)c21.
What is the InChIKey of 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The InChIKey is XAARNLPTDJVLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-13-2-3-16-6-4-5(11)8(12)7(9(6)13)10(14)15/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid has a molecular weight of 245.64 g/mol, XLogP of 2.01, 1 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-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid is sourced from PubChem (CID 171787980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).