1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile

C16H11BrN2 — CID 19759531

IUPAC1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile
SMILESCc1ccc(-c2c(Br)c3ccccn3c2C#N)cc1
InChIInChI=1S/C16H11BrN2/c1-11-5-7-12(8-6-11)15-14(10-18)19-9-3-2-4-13(19)16(15)17/h2-9H,1H3
InChIKeyWKRDTWNXEOERBD-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.55
Rot. Bonds1

About 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile

1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile (PubChem CID 19759531) has the molecular formula C16H11BrN2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile.

Molecular Properties

Compound Name1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile
PubChem CID19759531
Molecular FormulaC16H11BrN2
Molecular Weight311.18 g/mol
Exact Mass310.01
IUPAC Name1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile
SMILESCc1ccc(-c2c(Br)c3ccccn3c2C#N)cc1
InChIInChI=1S/C16H11BrN2/c1-11-5-7-12(8-6-11)15-14(10-18)19-9-3-2-4-13(19)16(15)17/h2-9H,1H3
InChIKeyWKRDTWNXEOERBD-UHFFFAOYSA-N
XLogP4.55
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile?
The IUPAC name of 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile (CID 19759531) is 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile.
What is the SMILES notation for 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile?
The canonical SMILES for 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile is Cc1ccc(-c2c(Br)c3ccccn3c2C#N)cc1.
What is the InChIKey of 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile?
The InChIKey is WKRDTWNXEOERBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2/c1-11-5-7-12(8-6-11)15-14(10-18)19-9-3-2-4-13(19)16(15)17/h2-9H,1H3.
What are the key properties of 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile?
1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile has a molecular weight of 311.18 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-methylphenyl)indolizine-3-carbonitrile is sourced from PubChem (CID 19759531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).