4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile

C8H9BrN2 — CID 74890567

IUPAC4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile
SMILESCc1c(Br)c(C#N)c(C)n1C
InChIInChI=1S/C8H9BrN2/c1-5-7(4-10)8(9)6(2)11(5)3/h1-3H3
InChIKeyZGTFAXKHYWAEED-UHFFFAOYSA-N
MW213.08 g/mol
LogP2.28
Rot. Bonds

About 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile

4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile (PubChem CID 74890567) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile
PubChem CID74890567
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile
SMILESCc1c(Br)c(C#N)c(C)n1C
InChIInChI=1S/C8H9BrN2/c1-5-7(4-10)8(9)6(2)11(5)3/h1-3H3
InChIKeyZGTFAXKHYWAEED-UHFFFAOYSA-N
XLogP2.28
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile (CID 74890567) is 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile is Cc1c(Br)c(C#N)c(C)n1C.
What is the InChIKey of 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile?
The InChIKey is ZGTFAXKHYWAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2/c1-5-7(4-10)8(9)6(2)11(5)3/h1-3H3.
What are the key properties of 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile?
4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile has a molecular weight of 213.08 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2,5-trimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 74890567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).