2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile

C13H11BrN2 — CID 165440583

IUPAC2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2cc(C3(Br)CCC3)[nH]c2c1
InChIInChI=1S/C13H11BrN2/c14-13(4-1-5-13)12-7-10-3-2-9(8-15)6-11(10)16-12/h2-3,6-7,16H,1,4-5H2
InChIKeyYIQBDGADSYKDNB-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.81
Rot. Bonds1

About 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile

2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile (PubChem CID 165440583) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile
PubChem CID165440583
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2cc(C3(Br)CCC3)[nH]c2c1
InChIInChI=1S/C13H11BrN2/c14-13(4-1-5-13)12-7-10-3-2-9(8-15)6-11(10)16-12/h2-3,6-7,16H,1,4-5H2
InChIKeyYIQBDGADSYKDNB-UHFFFAOYSA-N
XLogP3.81
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile?
The IUPAC name of 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile (CID 165440583) is 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile is N#Cc1ccc2cc(C3(Br)CCC3)[nH]c2c1.
What is the InChIKey of 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile?
The InChIKey is YIQBDGADSYKDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c14-13(4-1-5-13)12-7-10-3-2-9(8-15)6-11(10)16-12/h2-3,6-7,16H,1,4-5H2.
What are the key properties of 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile?
2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile has a molecular weight of 275.15 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromocyclobutyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 165440583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).