8-ethynyl-1-methylphthalazine

C11H8N2 — CID 167522439

IUPAC8-ethynyl-1-methylphthalazine
SMILESC#Cc1cccc2cnnc(C)c12
InChIInChI=1S/C11H8N2/c1-3-9-5-4-6-10-7-12-13-8(2)11(9)10/h1,4-7H,2H3
InChIKeyJMVJIDPDTPGIPE-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.92
Rot. Bonds

About 8-ethynyl-1-methylphthalazine

8-ethynyl-1-methylphthalazine (PubChem CID 167522439) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 8-ethynyl-1-methylphthalazine.

Molecular Properties

Compound Name8-ethynyl-1-methylphthalazine
PubChem CID167522439
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name8-ethynyl-1-methylphthalazine
SMILESC#Cc1cccc2cnnc(C)c12
InChIInChI=1S/C11H8N2/c1-3-9-5-4-6-10-7-12-13-8(2)11(9)10/h1,4-7H,2H3
InChIKeyJMVJIDPDTPGIPE-UHFFFAOYSA-N
XLogP1.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-8-methylnaphthalene
CID 71370768
8-ethynyl-1-methylnaphthalen-2-ol
CID 174277605
ethane;5-ethynyl-4-methylnaphthalen-2-amine
CID 166141695
1,8-dichlorophthalazine
CID 53407086
8-ethynyl-1-propan-2-ylnaphthalen-2-ol
CID 171748302
8-ethynyl-2H-isoquinolin-1-one
CID 154728523
4-tert-butyl-5-ethynylnaphthalen-2-ol
CID 167468671
ethane;1-ethynyl-2-methylbenzene
CID 142087520
triethyl-(1-ethynyl-7-triethylsilylnaphtho[1,2-b]phenanthren-14-yl)silane
CID 141424466
1-methylphthalazin-6-ol
CID 175916271
CID 174880137
CID 174880137
4-ethynyl-1,2-benzoxazol-3-amine
CID 167736135

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-1-methylphthalazine?
The IUPAC name of 8-ethynyl-1-methylphthalazine (CID 167522439) is 8-ethynyl-1-methylphthalazine.
What is the SMILES notation for 8-ethynyl-1-methylphthalazine?
The canonical SMILES for 8-ethynyl-1-methylphthalazine is C#Cc1cccc2cnnc(C)c12.
What is the InChIKey of 8-ethynyl-1-methylphthalazine?
The InChIKey is JMVJIDPDTPGIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-3-9-5-4-6-10-7-12-13-8(2)11(9)10/h1,4-7H,2H3.
What are the key properties of 8-ethynyl-1-methylphthalazine?
8-ethynyl-1-methylphthalazine has a molecular weight of 168.20 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-1-methylphthalazine is sourced from PubChem (CID 167522439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).