2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate

C14H13F2NO4 — CID 67429735

IUPAC2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)Cc1ccc2nc(F)c(F)cc2c1
InChIInChI=1S/C11H7F2NO2.C3H6O2/c12-8-5-7-3-6(4-10(15)16)1-2-9(7)14-11(8)13;1-3(4)5-2/h1-3,5H,4H2,(H,15,16);1-2H3
InChIKeyYYPSDTQYDJDDQX-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.32
Rot. Bonds2

About 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate

2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate (PubChem CID 67429735) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate.

Molecular Properties

Compound Name2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate
PubChem CID67429735
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)Cc1ccc2nc(F)c(F)cc2c1
InChIInChI=1S/C11H7F2NO2.C3H6O2/c12-8-5-7-3-6(4-10(15)16)1-2-9(7)14-11(8)13;1-3(4)5-2/h1-3,5H,4H2,(H,15,16);1-2H3
InChIKeyYYPSDTQYDJDDQX-UHFFFAOYSA-N
XLogP2.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate?
The IUPAC name of 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate (CID 67429735) is 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate.
What is the SMILES notation for 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate?
The canonical SMILES for 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate is COC(C)=O.O=C(O)Cc1ccc2nc(F)c(F)cc2c1.
What is the InChIKey of 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate?
The InChIKey is YYPSDTQYDJDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO2.C3H6O2/c12-8-5-7-3-6(4-10(15)16)1-2-9(7)14-11(8)13;1-3(4)5-2/h1-3,5H,4H2,(H,15,16);1-2H3.
What are the key properties of 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate?
2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate has a molecular weight of 297.26 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoroquinolin-6-yl)acetic acid;methyl acetate is sourced from PubChem (CID 67429735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).