2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile

C20H13BrN2 — CID 11291380

IUPAC2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile
SMILESCc1c2c3cccccc-3c(C#N)c2cn1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2/c1-13-20-17-6-4-2-3-5-16(17)18(11-22)19(20)12-23(13)15-9-7-14(21)8-10-15/h2-10,12H,1H3
InChIKeyJZJGXZLWGNRINS-UHFFFAOYSA-N
MW361.24 g/mol
LogP5.68
Rot. Bonds1

About 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile

2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile (PubChem CID 11291380) has the molecular formula C20H13BrN2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile
PubChem CID11291380
Molecular FormulaC20H13BrN2
Molecular Weight361.24 g/mol
Exact Mass360.03
IUPAC Name2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile
SMILESCc1c2c3cccccc-3c(C#N)c2cn1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2/c1-13-20-17-6-4-2-3-5-16(17)18(11-22)19(20)12-23(13)15-9-7-14(21)8-10-15/h2-10,12H,1H3
InChIKeyJZJGXZLWGNRINS-UHFFFAOYSA-N
XLogP5.68
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.24
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile (CID 11291380) is 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile is Cc1c2c3cccccc-3c(C#N)c2cn1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile?
The InChIKey is JZJGXZLWGNRINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2/c1-13-20-17-6-4-2-3-5-16(17)18(11-22)19(20)12-23(13)15-9-7-14(21)8-10-15/h2-10,12H,1H3.
What are the key properties of 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile?
2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile has a molecular weight of 361.24 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-methylazuleno[1,2-c]pyrrole-9-carbonitrile is sourced from PubChem (CID 11291380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).