2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile

C14H12BrN3 — CID 21255187

IUPAC2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(Br)c(-c2cccnc2)n2c1CCCC2
InChIInChI=1S/C14H12BrN3/c15-13-11(8-16)12-5-1-2-7-18(12)14(13)10-4-3-6-17-9-10/h3-4,6,9H,1-2,5,7H2
InChIKeyXBNIRLNUNTYXFC-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.52
Rot. Bonds1

About 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile

2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile (PubChem CID 21255187) has the molecular formula C14H12BrN3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
PubChem CID21255187
Molecular FormulaC14H12BrN3
Molecular Weight302.17 g/mol
Exact Mass301.02
IUPAC Name2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(Br)c(-c2cccnc2)n2c1CCCC2
InChIInChI=1S/C14H12BrN3/c15-13-11(8-16)12-5-1-2-7-18(12)14(13)10-4-3-6-17-9-10/h3-4,6,9H,1-2,5,7H2
InChIKeyXBNIRLNUNTYXFC-UHFFFAOYSA-N
XLogP3.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The IUPAC name of 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile (CID 21255187) is 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile.
What is the SMILES notation for 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The canonical SMILES for 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile is N#Cc1c(Br)c(-c2cccnc2)n2c1CCCC2.
What is the InChIKey of 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The InChIKey is XBNIRLNUNTYXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c15-13-11(8-16)12-5-1-2-7-18(12)14(13)10-4-3-6-17-9-10/h3-4,6,9H,1-2,5,7H2.
What are the key properties of 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile has a molecular weight of 302.17 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile is sourced from PubChem (CID 21255187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).