(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid

C14H13NO4 — CID 82580109

IUPAC(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid
SMILESCOc1cc2cnccc2c(/C=C/C(=O)O)c1OC
InChIInChI=1S/C14H13NO4/c1-18-12-7-9-8-15-6-5-10(9)11(14(12)19-2)3-4-13(16)17/h3-8H,1-2H3,(H,16,17)/b4-3+
InChIKeyRFPMUDPDMALUAK-ONEGZZNKSA-N
MW259.26 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid

(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid (PubChem CID 82580109) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid
PubChem CID82580109
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid
SMILESCOc1cc2cnccc2c(/C=C/C(=O)O)c1OC
InChIInChI=1S/C14H13NO4/c1-18-12-7-9-8-15-6-5-10(9)11(14(12)19-2)3-4-13(16)17/h3-8H,1-2H3,(H,16,17)/b4-3+
InChIKeyRFPMUDPDMALUAK-ONEGZZNKSA-N
XLogP2.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid (CID 82580109) is (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid is COc1cc2cnccc2c(/C=C/C(=O)O)c1OC.
What is the InChIKey of (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid?
The InChIKey is RFPMUDPDMALUAK-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-12-7-9-8-15-6-5-10(9)11(14(12)19-2)3-4-13(16)17/h3-8H,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid?
(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82580109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).