(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid

C12H8FNO2 — CID 82241904

IUPAC(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ccc(F)cc2n1
InChIInChI=1S/C12H8FNO2/c13-9-3-1-8-2-4-10(5-6-12(15)16)14-11(8)7-9/h1-7H,(H,15,16)/b6-5+
InChIKeyKYANDFISARJTMB-AATRIKPKSA-N
MW217.20 g/mol
LogP2.47
Rot. Bonds2

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

(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid (PubChem CID 82241904) has the molecular formula C12H8FNO2 and a molecular weight of 217.20 g/mol. Its IUPAC name is (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid
PubChem CID82241904
Molecular FormulaC12H8FNO2
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ccc(F)cc2n1
InChIInChI=1S/C12H8FNO2/c13-9-3-1-8-2-4-10(5-6-12(15)16)14-11(8)7-9/h1-7H,(H,15,16)/b6-5+
InChIKeyKYANDFISARJTMB-AATRIKPKSA-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-(7-methylquinolin-2-yl)prop-2-enoic acid
CID 68679824
3-(6-methoxyquinolin-2-yl)prop-2-enoic acid
CID 68678260
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580117
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
(E)-3-(6-fluoroquinolin-2-yl)-N-propylprop-2-enamide
CID 110490441
(E)-3-(6-fluoro-1H-indol-2-yl)prop-2-enoic acid
CID 84739841
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid
CID 173482984

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid (CID 82241904) is (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2ccc(F)cc2n1.
What is the InChIKey of (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid?
The InChIKey is KYANDFISARJTMB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8FNO2/c13-9-3-1-8-2-4-10(5-6-12(15)16)14-11(8)7-9/h1-7H,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid?
(E)-3-(7-fluoroquinolin-2-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-fluoroquinolin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 82241904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).