5-(bromomethyl)-1H-indole-2-carbonitrile

C10H7BrN2 — CID 123881648

IUPAC5-(bromomethyl)-1H-indole-2-carbonitrile
SMILESN#Cc1cc2cc(CBr)ccc2[nH]1
InChIInChI=1S/C10H7BrN2/c11-5-7-1-2-10-8(3-7)4-9(6-12)13-10/h1-4,13H,5H2
InChIKeyDARPCRAZUWRGLF-UHFFFAOYSA-N
MW235.08 g/mol
LogP2.93
Rot. Bonds1

About 5-(bromomethyl)-1H-indole-2-carbonitrile

5-(bromomethyl)-1H-indole-2-carbonitrile (PubChem CID 123881648) has the molecular formula C10H7BrN2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 5-(bromomethyl)-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-1H-indole-2-carbonitrile
PubChem CID123881648
Molecular FormulaC10H7BrN2
Molecular Weight235.08 g/mol
Exact Mass233.98
IUPAC Name5-(bromomethyl)-1H-indole-2-carbonitrile
SMILESN#Cc1cc2cc(CBr)ccc2[nH]1
InChIInChI=1S/C10H7BrN2/c11-5-7-1-2-10-8(3-7)4-9(6-12)13-10/h1-4,13H,5H2
InChIKeyDARPCRAZUWRGLF-UHFFFAOYSA-N
XLogP2.93
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 52.93
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 5-(bromomethyl)-1H-indole-2-carbonitrile?
The IUPAC name of 5-(bromomethyl)-1H-indole-2-carbonitrile (CID 123881648) is 5-(bromomethyl)-1H-indole-2-carbonitrile.
What is the SMILES notation for 5-(bromomethyl)-1H-indole-2-carbonitrile?
The canonical SMILES for 5-(bromomethyl)-1H-indole-2-carbonitrile is N#Cc1cc2cc(CBr)ccc2[nH]1.
What is the InChIKey of 5-(bromomethyl)-1H-indole-2-carbonitrile?
The InChIKey is DARPCRAZUWRGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2/c11-5-7-1-2-10-8(3-7)4-9(6-12)13-10/h1-4,13H,5H2.
What are the key properties of 5-(bromomethyl)-1H-indole-2-carbonitrile?
5-(bromomethyl)-1H-indole-2-carbonitrile has a molecular weight of 235.08 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1H-indole-2-carbonitrile is sourced from PubChem (CID 123881648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).