2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium

C20H17BrNO3+ — CID 23246848

IUPAC2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium
SMILESCOc1cc2c3cc(-c4ccc(Br)cc4)[nH+]c-3oc(C)c2cc1OC
InChIInChI=1S/C20H16BrNO3/c1-11-14-9-18(23-2)19(24-3)10-15(14)16-8-17(22-20(16)25-11)12-4-6-13(21)7-5-12/h4-10H,1-3H3/p+1
InChIKeyCDATUPKLVSONDO-UHFFFAOYSA-O
MW399.26 g/mol
LogP5.11
Rot. Bonds3

About 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium

2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium (PubChem CID 23246848) has the molecular formula C20H17BrNO3+ and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium
PubChem CID23246848
Molecular FormulaC20H17BrNO3+
Molecular Weight399.26 g/mol
Exact Mass398.04
IUPAC Name2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium
SMILESCOc1cc2c3cc(-c4ccc(Br)cc4)[nH+]c-3oc(C)c2cc1OC
InChIInChI=1S/C20H16BrNO3/c1-11-14-9-18(23-2)19(24-3)10-15(14)16-8-17(22-20(16)25-11)12-4-6-13(21)7-5-12/h4-10H,1-3H3/p+1
InChIKeyCDATUPKLVSONDO-UHFFFAOYSA-O
XLogP5.11
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.26
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium?
The IUPAC name of 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium (CID 23246848) is 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium.
What is the SMILES notation for 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium?
The canonical SMILES for 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium is COc1cc2c3cc(-c4ccc(Br)cc4)[nH+]c-3oc(C)c2cc1OC.
What is the InChIKey of 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium?
The InChIKey is CDATUPKLVSONDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16BrNO3/c1-11-14-9-18(23-2)19(24-3)10-15(14)16-8-17(22-20(16)25-11)12-4-6-13(21)7-5-12/h4-10H,1-3H3/p+1.
What are the key properties of 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium?
2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium has a molecular weight of 399.26 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7,8-dimethoxy-5-methylisochromeno[3,4-b]pyrrol-3-ium is sourced from PubChem (CID 23246848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).