2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile

C10H7BrN2S — CID 131029508

IUPAC2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(N)cc2sc(Br)cc12
InChIInChI=1S/C10H7BrN2S/c11-10-5-8-6(1-2-12)3-7(13)4-9(8)14-10/h3-5H,1,13H2
InChIKeyBUJIPLBQNQCLDR-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.31
Rot. Bonds1

About 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile

2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile (PubChem CID 131029508) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile
PubChem CID131029508
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(N)cc2sc(Br)cc12
InChIInChI=1S/C10H7BrN2S/c11-10-5-8-6(1-2-12)3-7(13)4-9(8)14-10/h3-5H,1,13H2
InChIKeyBUJIPLBQNQCLDR-UHFFFAOYSA-N
XLogP3.31
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-amino-2-bromo-1-benzothiophen-3-yl)acetonitrile
CID 131033952
5-amino-2-bromo-3-(cyanomethyl)benzonitrile
CID 171013238
2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile
CID 131218608
2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile
CID 130826501
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane
CID 144672130
5-amino-2-chloro-3-(cyanomethyl)benzonitrile
CID 171021314
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130885308
2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile
CID 131033901
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
4-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171012920
2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile (CID 131029508) is 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile is N#CCc1cc(N)cc2sc(Br)cc12.
What is the InChIKey of 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is BUJIPLBQNQCLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-10-5-8-6(1-2-12)3-7(13)4-9(8)14-10/h3-5H,1,13H2.
What are the key properties of 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile?
2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 267.15 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 131029508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).