1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium

C19H14BrNO3 — CID 2014347

IUPAC1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
SMILESCOc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Br)cc4)c3c2c1
InChIInChI=1S/C19H14BrNO3/c1-11-9-17-18(15-10-14(23-2)7-8-16(15)24-17)19(21(11)22)12-3-5-13(20)6-4-12/h3-10H,1-2H3
InChIKeySFQYQGICIWFQNP-UHFFFAOYSA-N
MW384.23 g/mol
LogP4.97
Rot. Bonds2

About 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium

1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium (PubChem CID 2014347) has the molecular formula C19H14BrNO3 and a molecular weight of 384.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium.

Molecular Properties

Compound Name1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
PubChem CID2014347
Molecular FormulaC19H14BrNO3
Molecular Weight384.23 g/mol
Exact Mass383.02
IUPAC Name1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium
SMILESCOc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Br)cc4)c3c2c1
InChIInChI=1S/C19H14BrNO3/c1-11-9-17-18(15-10-14(23-2)7-8-16(15)24-17)19(21(11)22)12-3-5-13(20)6-4-12/h3-10H,1-2H3
InChIKeySFQYQGICIWFQNP-UHFFFAOYSA-N
XLogP4.97
TPSA49.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The IUPAC name of 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium (CID 2014347) is 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium.
What is the SMILES notation for 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The canonical SMILES for 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium is COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Br)cc4)c3c2c1.
What is the InChIKey of 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
The InChIKey is SFQYQGICIWFQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO3/c1-11-9-17-18(15-10-14(23-2)7-8-16(15)24-17)19(21(11)22)12-3-5-13(20)6-4-12/h3-10H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium?
1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium has a molecular weight of 384.23 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-8-methoxy-3-methyl-2-oxido-[1]benzofuro[3,2-c]pyridin-2-ium is sourced from PubChem (CID 2014347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).