(E)-3-isoquinolin-8-ylprop-2-enoic acid

C12H9NO2 — CID 82580096

IUPAC(E)-3-isoquinolin-8-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2ccncc12
InChIInChI=1S/C12H9NO2/c14-12(15)5-4-9-2-1-3-10-6-7-13-8-11(9)10/h1-8H,(H,14,15)/b5-4+
InChIKeyGDSFMQUSJVHFTP-SNAWJCMRSA-N
MW199.21 g/mol
LogP2.33
Rot. Bonds2

About (E)-3-isoquinolin-8-ylprop-2-enoic acid

(E)-3-isoquinolin-8-ylprop-2-enoic acid (PubChem CID 82580096) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is (E)-3-isoquinolin-8-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-isoquinolin-8-ylprop-2-enoic acid
PubChem CID82580096
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name(E)-3-isoquinolin-8-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2ccncc12
InChIInChI=1S/C12H9NO2/c14-12(15)5-4-9-2-1-3-10-6-7-13-8-11(9)10/h1-8H,(H,14,15)/b5-4+
InChIKeyGDSFMQUSJVHFTP-SNAWJCMRSA-N
XLogP2.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-isoquinolin-8-ylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pheniramine Maleate
CID 5282139
Dimethindene Maleate
CID 5282414
Oky-1581
CID 23663937
(S)-(+)-Dimethindene maleate
CID 56972160
4-Pyridineacrylic acid
CID 736782
Isoquinoline-5-carboxylic acid
CID 260936
2-Methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid
CID 6437388
methyl (E)-3-(3-quinolinyl)-2-propenoate
CID 1491214
Isoquinoline-6-carboxylic acid
CID 22128831
(2E)-3-(quinolin-3-yl)prop-2-enoic acid
CID 1472291
(2E)-3-[3-(pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 25263227
(2E)-3-[4-(5-Propylpyridin-2-YL)phenyl]acrylic acid
CID 776240

Frequently Asked Questions

What is the IUPAC name of (E)-3-isoquinolin-8-ylprop-2-enoic acid?
The IUPAC name of (E)-3-isoquinolin-8-ylprop-2-enoic acid (CID 82580096) is (E)-3-isoquinolin-8-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-isoquinolin-8-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-isoquinolin-8-ylprop-2-enoic acid is O=C(O)/C=C/c1cccc2ccncc12.
What is the InChIKey of (E)-3-isoquinolin-8-ylprop-2-enoic acid?
The InChIKey is GDSFMQUSJVHFTP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9NO2/c14-12(15)5-4-9-2-1-3-10-6-7-13-8-11(9)10/h1-8H,(H,14,15)/b5-4+.
What are the key properties of (E)-3-isoquinolin-8-ylprop-2-enoic acid?
(E)-3-isoquinolin-8-ylprop-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-isoquinolin-8-ylprop-2-enoic acid is sourced from PubChem (CID 82580096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).