ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide

C19H15BrN2O3 — CID 169223028

IUPACethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide
SMILESCCOC(=O)c1nc2c(cc1-[n+]1ccccc1)oc1ccccc12.[Br-]
InChIInChI=1S/C19H15N2O3.BrH/c1-2-23-19(22)18-14(21-10-6-3-7-11-21)12-16-17(20-18)13-8-4-5-9-15(13)24-16;/h3-12H,2H2,1H3;1H/q+1;/p-1
InChIKeyWFWNBVGAVXEYNM-UHFFFAOYSA-M
MW399.24 g/mol
LogP0.44
Rot. Bonds3

About ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide

ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide (PubChem CID 169223028) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide.

Molecular Properties

Compound Nameethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide
PubChem CID169223028
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Nameethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide
SMILESCCOC(=O)c1nc2c(cc1-[n+]1ccccc1)oc1ccccc12.[Br-]
InChIInChI=1S/C19H15N2O3.BrH/c1-2-23-19(22)18-14(21-10-6-3-7-11-21)12-16-17(20-18)13-8-4-5-9-15(13)24-16;/h3-12H,2H2,1H3;1H/q+1;/p-1
InChIKeyWFWNBVGAVXEYNM-UHFFFAOYSA-M
XLogP0.44
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide?
The IUPAC name of ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide (CID 169223028) is ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide.
What is the SMILES notation for ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide?
The canonical SMILES for ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide is CCOC(=O)c1nc2c(cc1-[n+]1ccccc1)oc1ccccc12.[Br-].
What is the InChIKey of ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide?
The InChIKey is WFWNBVGAVXEYNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N2O3.BrH/c1-2-23-19(22)18-14(21-10-6-3-7-11-21)12-16-17(20-18)13-8-4-5-9-15(13)24-16;/h3-12H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide?
ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide has a molecular weight of 399.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-1-ium-1-yl-[1]benzofuro[3,2-b]pyridine-2-carboxylate bromide is sourced from PubChem (CID 169223028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).