6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile

C10H7BrN2S — CID 130941960

IUPAC6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(N)ccc2c1CBr
InChIInChI=1S/C10H7BrN2S/c11-4-8-7-2-1-6(13)3-9(7)14-10(8)5-12/h1-3H,4,13H2
InChIKeyZYXWRMZMKASGIO-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.25
Rot. Bonds1

About 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile

6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile (PubChem CID 130941960) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile
PubChem CID130941960
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(N)ccc2c1CBr
InChIInChI=1S/C10H7BrN2S/c11-4-8-7-2-1-6(13)3-9(7)14-10(8)5-12/h1-3H,4,13H2
InChIKeyZYXWRMZMKASGIO-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-ethyl-1-benzothiophene-2-carbonitrile
CID 130914383
6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile
CID 131138174
2-(6-amino-2-bromo-1-benzothiophen-3-yl)acetonitrile
CID 131033952
2-(bromomethyl)-1-benzothiophene-3,6-diamine
CID 131030880
3-amino-6-methyl-1-benzothiophene-2-carbonitrile
CID 130969369
2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 130792322
[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
CID 130820854
dibenzothiophene-2,3,7-triamine
CID 166974357
3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol
CID 130803678
6-amino-3-bromo-1-benzothiophen-2-ol
CID 130854983
[6-(bromomethyl)-2-methyl-1-benzothiophen-3-yl]methanol
CID 131091512
3-amino-1-benzothiophene-2-carbonitrile
CID 821951

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile (CID 130941960) is 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile is N#Cc1sc2cc(N)ccc2c1CBr.
What is the InChIKey of 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is ZYXWRMZMKASGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-4-8-7-2-1-6(13)3-9(7)14-10(8)5-12/h1-3H,4,13H2.
What are the key properties of 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile?
6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 267.15 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130941960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).