2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium

C13H16NO+ — CID 175622677

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium
SMILESC[N+](C)(C)C#Cc1ccc2c(c1)CCO2
InChIInChI=1S/C13H16NO/c1-14(2,3)8-6-11-4-5-13-12(10-11)7-9-15-13/h4-5,10H,7,9H2,1-3H3/q+1
InChIKeyDRMZOZGSYICGOM-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.64
Rot. Bonds

About 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium

2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium (PubChem CID 175622677) has the molecular formula C13H16NO+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium
PubChem CID175622677
Molecular FormulaC13H16NO+
Molecular Weight202.28 g/mol
Exact Mass202.12
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium
SMILESC[N+](C)(C)C#Cc1ccc2c(c1)CCO2
InChIInChI=1S/C13H16NO/c1-14(2,3)8-6-11-4-5-13-12(10-11)7-9-15-13/h4-5,10H,7,9H2,1-3H3/q+1
InChIKeyDRMZOZGSYICGOM-UHFFFAOYSA-N
XLogP1.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbut-3-yn-2-amine
CID 63997289
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylhydroxylamine
CID 145016330
ethane;5-methyl-2,3-dihydro-1-benzofuran;propane
CID 145162253
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylmethanediamine
CID 116954398
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium (CID 175622677) is 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium is C[N+](C)(C)C#Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium?
The InChIKey is DRMZOZGSYICGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO/c1-14(2,3)8-6-11-4-5-13-12(10-11)7-9-15-13/h4-5,10H,7,9H2,1-3H3/q+1.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium?
2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium has a molecular weight of 202.28 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl-trimethylazanium is sourced from PubChem (CID 175622677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).