(3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium

C12H18NO2+ — CID 23620073

IUPAC(3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium
SMILESCC1Oc2c(cccc2[N+](C)(C)C)C1O
InChIInChI=1S/C12H18NO2/c1-8-11(14)9-6-5-7-10(12(9)15-8)13(2,3)4/h5-8,11,14H,1-4H3/q+1
InChIKeyORDVPWGKZPGLMB-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.70
Rot. Bonds1

About (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium

(3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium (PubChem CID 23620073) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium.

Molecular Properties

Compound Name(3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium
PubChem CID23620073
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name(3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium
SMILESCC1Oc2c(cccc2[N+](C)(C)C)C1O
InChIInChI=1S/C12H18NO2/c1-8-11(14)9-6-5-7-10(12(9)15-8)13(2,3)4/h5-8,11,14H,1-4H3/q+1
InChIKeyORDVPWGKZPGLMB-UHFFFAOYSA-N
XLogP1.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium?
The IUPAC name of (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium (CID 23620073) is (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium.
What is the SMILES notation for (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium?
The canonical SMILES for (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium is CC1Oc2c(cccc2[N+](C)(C)C)C1O.
What is the InChIKey of (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium?
The InChIKey is ORDVPWGKZPGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2/c1-8-11(14)9-6-5-7-10(12(9)15-8)13(2,3)4/h5-8,11,14H,1-4H3/q+1.
What are the key properties of (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium?
(3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium has a molecular weight of 208.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-trimethylazanium is sourced from PubChem (CID 23620073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).