(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid

C12H7F2NO2 — CID 82580125

IUPAC(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc2cc(F)cc(F)c12
InChIInChI=1S/C12H7F2NO2/c13-8-5-7-3-4-15-10(1-2-11(16)17)12(7)9(14)6-8/h1-6H,(H,16,17)/b2-1+
InChIKeyAMILFDZJXFKHPZ-OWOJBTEDSA-N
MW235.19 g/mol
LogP2.61
Rot. Bonds2

About (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid

(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid (PubChem CID 82580125) has the molecular formula C12H7F2NO2 and a molecular weight of 235.19 g/mol. Its IUPAC name is (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
PubChem CID82580125
Molecular FormulaC12H7F2NO2
Molecular Weight235.19 g/mol
Exact Mass235.04
IUPAC Name(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc2cc(F)cc(F)c12
InChIInChI=1S/C12H7F2NO2/c13-8-5-7-3-4-15-10(1-2-11(16)17)12(7)9(14)6-8/h1-6H,(H,16,17)/b2-1+
InChIKeyAMILFDZJXFKHPZ-OWOJBTEDSA-N
XLogP2.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate
CID 82579909
(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580117
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748
(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid
CID 82580124
(E)-3-(6-methylisoquinolin-1-yl)prop-2-enoic acid
CID 82580115
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 53441822
(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119000976
(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901718
(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid
CID 133097952
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
(E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid
CID 139392133

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid (CID 82580125) is (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid is O=C(O)/C=C/c1nccc2cc(F)cc(F)c12.
What is the InChIKey of (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid?
The InChIKey is AMILFDZJXFKHPZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H7F2NO2/c13-8-5-7-3-4-15-10(1-2-11(16)17)12(7)9(14)6-8/h1-6H,(H,16,17)/b2-1+.
What are the key properties of (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid?
(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid has a molecular weight of 235.19 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 82580125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).