(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid

C12H8FNO2 — CID 82580117

IUPAC(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc2ccc(F)cc12
InChIInChI=1S/C12H8FNO2/c13-9-2-1-8-5-6-14-11(10(8)7-9)3-4-12(15)16/h1-7H,(H,15,16)/b4-3+
InChIKeyPZAKKPCEJHSIML-ONEGZZNKSA-N
MW217.20 g/mol
LogP2.47
Rot. Bonds2

About (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid

(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid (PubChem CID 82580117) has the molecular formula C12H8FNO2 and a molecular weight of 217.20 g/mol. Its IUPAC name is (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
PubChem CID82580117
Molecular FormulaC12H8FNO2
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc2ccc(F)cc12
InChIInChI=1S/C12H8FNO2/c13-9-2-1-8-5-6-14-11(10(8)7-9)3-4-12(15)16/h1-7H,(H,15,16)/b4-3+
InChIKeyPZAKKPCEJHSIML-ONEGZZNKSA-N
XLogP2.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.47
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

(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580125
(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid
CID 82580124
(E)-3-(6-methylisoquinolin-1-yl)prop-2-enoic acid
CID 82580115
7-fluoroisoquinoline-1-carboxamide
CID 82573928
3-(7-fluoroisoquinolin-1-yl)propanoic acid
CID 82577889
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748
(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid
CID 82241904
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one
CID 56955751
(E)-3-(6-fluoro-1H-indol-2-yl)prop-2-enoic acid
CID 84739841
2-[(7-fluoroisoquinoline-1-carbonyl)amino]acetic acid
CID 82571590
methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid (CID 82580117) is (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid is O=C(O)/C=C/c1nccc2ccc(F)cc12.
What is the InChIKey of (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid?
The InChIKey is PZAKKPCEJHSIML-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H8FNO2/c13-9-2-1-8-5-6-14-11(10(8)7-9)3-4-12(15)16/h1-7H,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid?
(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid has a molecular weight of 217.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 82580117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).