2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile

C16H10BrN3 — CID 134478998

IUPAC2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cccc2-c2ccncc2)cc1Br
InChIInChI=1S/C16H10BrN3/c17-15-10-14(4-3-13(15)11-18)20-9-1-2-16(20)12-5-7-19-8-6-12/h1-10H
InChIKeyXSHAVQIASOWWPD-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.17
Rot. Bonds2

About 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile

2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile (PubChem CID 134478998) has the molecular formula C16H10BrN3 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile
PubChem CID134478998
Molecular FormulaC16H10BrN3
Molecular Weight324.18 g/mol
Exact Mass323.01
IUPAC Name2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cccc2-c2ccncc2)cc1Br
InChIInChI=1S/C16H10BrN3/c17-15-10-14(4-3-13(15)11-18)20-9-1-2-16(20)12-5-7-19-8-6-12/h1-10H
InChIKeyXSHAVQIASOWWPD-UHFFFAOYSA-N
XLogP4.17
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile (CID 134478998) is 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile is N#Cc1ccc(-n2cccc2-c2ccncc2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile?
The InChIKey is XSHAVQIASOWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3/c17-15-10-14(4-3-13(15)11-18)20-9-1-2-16(20)12-5-7-19-8-6-12/h1-10H.
What are the key properties of 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile?
2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile has a molecular weight of 324.18 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 134478998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).