3-bromo-1,5-dimethylpyrrole-2-carbonitrile

C7H7BrN2 — CID 102084909

IUPAC3-bromo-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1cc(Br)c(C#N)n1C
InChIInChI=1S/C7H7BrN2/c1-5-3-6(8)7(4-9)10(5)2/h3H,1-2H3
InChIKeyRQDNTEQSLSUUEU-UHFFFAOYSA-N
MW199.05 g/mol
LogP1.97
Rot. Bonds

About 3-bromo-1,5-dimethylpyrrole-2-carbonitrile

3-bromo-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 102084909) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 3-bromo-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID102084909
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name3-bromo-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1cc(Br)c(C#N)n1C
InChIInChI=1S/C7H7BrN2/c1-5-3-6(8)7(4-9)10(5)2/h3H,1-2H3
InChIKeyRQDNTEQSLSUUEU-UHFFFAOYSA-N
XLogP1.97
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-1,5-dimethylpyrrole-2-carbonitrile
CID 125116040
5,6-dibromo-2-methylindazole-3-carbonitrile;ethane
CID 170759913
2-bromo-5-methylbenzonitrile
CID 12557201
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
CID 62473676
3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile
CID 131456047
2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
6-bromo-5-methoxy-1,2-dimethylindole
CID 933997
4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 139231330
2,3-ditert-butyl-1,5-dimethylpyrrole
CID 153490291
4,6-dibromo-5-hydroxy-1,2-dimethylindole-3-carbonitrile
CID 15683954
2-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
CID 23456187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 3-bromo-1,5-dimethylpyrrole-2-carbonitrile (CID 102084909) is 3-bromo-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 3-bromo-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 3-bromo-1,5-dimethylpyrrole-2-carbonitrile is Cc1cc(Br)c(C#N)n1C.
What is the InChIKey of 3-bromo-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is RQDNTEQSLSUUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2/c1-5-3-6(8)7(4-9)10(5)2/h3H,1-2H3.
What are the key properties of 3-bromo-1,5-dimethylpyrrole-2-carbonitrile?
3-bromo-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 199.05 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 102084909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).