2-(4-bromo-1H-indol-3-yl)acetonitrile

C10H7BrN2 — CID 11020839

IUPAC2-(4-bromo-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C10H7BrN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2
InChIKeyCGFUOBNYUICDPH-UHFFFAOYSA-N
MW235.08 g/mol
LogP3.00
Rot. Bonds1

About 2-(4-bromo-1H-indol-3-yl)acetonitrile

2-(4-bromo-1H-indol-3-yl)acetonitrile (PubChem CID 11020839) has the molecular formula C10H7BrN2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 2-(4-bromo-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-1H-indol-3-yl)acetonitrile
PubChem CID11020839
Molecular FormulaC10H7BrN2
Molecular Weight235.08 g/mol
Exact Mass233.98
IUPAC Name2-(4-bromo-1H-indol-3-yl)acetonitrile
SMILESN#CCc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C10H7BrN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2
InChIKeyCGFUOBNYUICDPH-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-(4-bromo-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-1H-indol-3-yl)acetonitrile (CID 11020839) is 2-(4-bromo-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-1H-indol-3-yl)acetonitrile is N#CCc1c[nH]c2cccc(Br)c12.
What is the InChIKey of 2-(4-bromo-1H-indol-3-yl)acetonitrile?
The InChIKey is CGFUOBNYUICDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2.
What are the key properties of 2-(4-bromo-1H-indol-3-yl)acetonitrile?
2-(4-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-(4-bromo-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 11020839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).