3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline

C12H13N — CID 164587220

IUPAC3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline
SMILESC#Cc1cnc2c(c1C)CCCC2
InChIInChI=1S/C12H13N/c1-3-10-8-13-12-7-5-4-6-11(12)9(10)2/h1,8H,4-7H2,2H3
InChIKeyZYVOGSUOEBATCW-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.25
Rot. Bonds

About 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline

3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline (PubChem CID 164587220) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline
PubChem CID164587220
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline
SMILESC#Cc1cnc2c(c1C)CCCC2
InChIInChI=1S/C12H13N/c1-3-10-8-13-12-7-5-4-6-11(12)9(10)2/h1,8H,4-7H2,2H3
InChIKeyZYVOGSUOEBATCW-UHFFFAOYSA-N
XLogP2.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline (CID 164587220) is 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline is C#Cc1cnc2c(c1C)CCCC2.
What is the InChIKey of 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline?
The InChIKey is ZYVOGSUOEBATCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-3-10-8-13-12-7-5-4-6-11(12)9(10)2/h1,8H,4-7H2,2H3.
What are the key properties of 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline?
3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline has a molecular weight of 171.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-methyl-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 164587220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).