5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile

C15H15BrN2 — CID 67905503

IUPAC5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile
SMILESCc1ccc(C(C)(C)c2[nH]c(Br)cc2C#N)cc1
InChIInChI=1S/C15H15BrN2/c1-10-4-6-12(7-5-10)15(2,3)14-11(9-17)8-13(16)18-14/h4-8,18H,1-3H3
InChIKeyYCHSETNEFQJEBI-UHFFFAOYSA-N
MW303.20 g/mol
LogP4.28
Rot. Bonds2

About 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile

5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 67905503) has the molecular formula C15H15BrN2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile
PubChem CID67905503
Molecular FormulaC15H15BrN2
Molecular Weight303.20 g/mol
Exact Mass302.04
IUPAC Name5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile
SMILESCc1ccc(C(C)(C)c2[nH]c(Br)cc2C#N)cc1
InChIInChI=1S/C15H15BrN2/c1-10-4-6-12(7-5-10)15(2,3)14-11(9-17)8-13(16)18-14/h4-8,18H,1-3H3
InChIKeyYCHSETNEFQJEBI-UHFFFAOYSA-N
XLogP4.28
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile (CID 67905503) is 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile is Cc1ccc(C(C)(C)c2[nH]c(Br)cc2C#N)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is YCHSETNEFQJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2/c1-10-4-6-12(7-5-10)15(2,3)14-11(9-17)8-13(16)18-14/h4-8,18H,1-3H3.
What are the key properties of 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile?
5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 303.20 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-methylphenyl)propan-2-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 67905503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).