(Z)-3-isoquinolin-6-ylbut-2-enoic acid

C13H11NO2 — CID 21092444

IUPAC(Z)-3-isoquinolin-6-ylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2cnccc2c1
InChIInChI=1S/C13H11NO2/c1-9(6-13(15)16)10-2-3-12-8-14-5-4-11(12)7-10/h2-8H,1H3,(H,15,16)/b9-6-
InChIKeyZALRCRNGBVFUDZ-TWGQIWQCSA-N
MW213.24 g/mol
LogP2.72
Rot. Bonds2

About (Z)-3-isoquinolin-6-ylbut-2-enoic acid

(Z)-3-isoquinolin-6-ylbut-2-enoic acid (PubChem CID 21092444) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (Z)-3-isoquinolin-6-ylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-isoquinolin-6-ylbut-2-enoic acid
PubChem CID21092444
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name(Z)-3-isoquinolin-6-ylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2cnccc2c1
InChIInChI=1S/C13H11NO2/c1-9(6-13(15)16)10-2-3-12-8-14-5-4-11(12)7-10/h2-8H,1H3,(H,15,16)/b9-6-
InChIKeyZALRCRNGBVFUDZ-TWGQIWQCSA-N
XLogP2.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-isoquinolin-6-ylbut-2-enoic acid?
The IUPAC name of (Z)-3-isoquinolin-6-ylbut-2-enoic acid (CID 21092444) is (Z)-3-isoquinolin-6-ylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-isoquinolin-6-ylbut-2-enoic acid?
The canonical SMILES for (Z)-3-isoquinolin-6-ylbut-2-enoic acid is C/C(=C/C(=O)O)c1ccc2cnccc2c1.
What is the InChIKey of (Z)-3-isoquinolin-6-ylbut-2-enoic acid?
The InChIKey is ZALRCRNGBVFUDZ-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H11NO2/c1-9(6-13(15)16)10-2-3-12-8-14-5-4-11(12)7-10/h2-8H,1H3,(H,15,16)/b9-6-.
What are the key properties of (Z)-3-isoquinolin-6-ylbut-2-enoic acid?
(Z)-3-isoquinolin-6-ylbut-2-enoic acid has a molecular weight of 213.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-isoquinolin-6-ylbut-2-enoic acid is sourced from PubChem (CID 21092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).