4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile

C13H11BrN2 — CID 91672986

IUPAC4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(Br)c(-c2ccccc2)n1C
InChIInChI=1S/C13H11BrN2/c1-9-11(8-15)12(14)13(16(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyPGZDGJOVIVISJX-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.63
Rot. Bonds1

About 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile

4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile (PubChem CID 91672986) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile
PubChem CID91672986
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(Br)c(-c2ccccc2)n1C
InChIInChI=1S/C13H11BrN2/c1-9-11(8-15)12(14)13(16(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyPGZDGJOVIVISJX-UHFFFAOYSA-N
XLogP3.63
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.63
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-dimethyl-5-phenylpyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile (CID 91672986) is 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile is Cc1c(C#N)c(Br)c(-c2ccccc2)n1C.
What is the InChIKey of 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile?
The InChIKey is PGZDGJOVIVISJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c1-9-11(8-15)12(14)13(16(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile?
4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile has a molecular weight of 275.15 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 91672986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).