2-(6-bromo-1H-indol-3-yl)acetonitrile

C10H7BrN2 — CID 15819328

IUPAC2-(6-bromo-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C10H7BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2
InChIKeyMSIDSSLYDVKLRA-UHFFFAOYSA-N
MW235.08 g/mol
LogP3.00
Rot. Bonds1

About 2-(6-bromo-1H-indol-3-yl)acetonitrile

2-(6-bromo-1H-indol-3-yl)acetonitrile (PubChem CID 15819328) has the molecular formula C10H7BrN2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 2-(6-bromo-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-1H-indol-3-yl)acetonitrile
PubChem CID15819328
Molecular FormulaC10H7BrN2
Molecular Weight235.08 g/mol
Exact Mass233.98
IUPAC Name2-(6-bromo-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C10H7BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2
InChIKeyMSIDSSLYDVKLRA-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-1H-indol-3-yl)acetonitrile (CID 15819328) is 2-(6-bromo-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-1H-indol-3-yl)acetonitrile is N#CCc1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 2-(6-bromo-1H-indol-3-yl)acetonitrile?
The InChIKey is MSIDSSLYDVKLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2.
What are the key properties of 2-(6-bromo-1H-indol-3-yl)acetonitrile?
2-(6-bromo-1H-indol-3-yl)acetonitrile has a molecular weight of 235.08 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 15819328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).