6-ethynylisoquinolin-3-amine

C11H8N2 — CID 134276941

IUPAC6-ethynylisoquinolin-3-amine
SMILESC#Cc1ccc2cnc(N)cc2c1
InChIInChI=1S/C11H8N2/c1-2-8-3-4-9-7-13-11(12)6-10(9)5-8/h1,3-7H,(H2,12,13)
InChIKeyMLHKXRADPUSEMQ-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.80
Rot. Bonds

About 6-ethynylisoquinolin-3-amine

6-ethynylisoquinolin-3-amine (PubChem CID 134276941) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 6-ethynylisoquinolin-3-amine.

Molecular Properties

Compound Name6-ethynylisoquinolin-3-amine
PubChem CID134276941
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name6-ethynylisoquinolin-3-amine
SMILESC#Cc1ccc2cnc(N)cc2c1
InChIInChI=1S/C11H8N2/c1-2-8-3-4-9-7-13-11(12)6-10(9)5-8/h1,3-7H,(H2,12,13)
InChIKeyMLHKXRADPUSEMQ-UHFFFAOYSA-N
XLogP1.80
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynylisoquinolin-3-amine?
The IUPAC name of 6-ethynylisoquinolin-3-amine (CID 134276941) is 6-ethynylisoquinolin-3-amine.
What is the SMILES notation for 6-ethynylisoquinolin-3-amine?
The canonical SMILES for 6-ethynylisoquinolin-3-amine is C#Cc1ccc2cnc(N)cc2c1.
What is the InChIKey of 6-ethynylisoquinolin-3-amine?
The InChIKey is MLHKXRADPUSEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-2-8-3-4-9-7-13-11(12)6-10(9)5-8/h1,3-7H,(H2,12,13).
What are the key properties of 6-ethynylisoquinolin-3-amine?
6-ethynylisoquinolin-3-amine has a molecular weight of 168.20 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynylisoquinolin-3-amine is sourced from PubChem (CID 134276941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).