7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile

C10H5BrClNS — CID 130803659

IUPAC7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Cl)sc2c(CBr)cccc12
InChIInChI=1S/C10H5BrClNS/c11-4-6-2-1-3-7-8(5-13)10(12)14-9(6)7/h1-3H,4H2
InChIKeyIUKRFDBBGMJTLU-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.32
Rot. Bonds1

About 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile

7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile (PubChem CID 130803659) has the molecular formula C10H5BrClNS and a molecular weight of 286.58 g/mol. Its IUPAC name is 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile
PubChem CID130803659
Molecular FormulaC10H5BrClNS
Molecular Weight286.58 g/mol
Exact Mass284.90
IUPAC Name7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Cl)sc2c(CBr)cccc12
InChIInChI=1S/C10H5BrClNS/c11-4-6-2-1-3-7-8(5-13)10(12)14-9(6)7/h1-3H,4H2
InChIKeyIUKRFDBBGMJTLU-UHFFFAOYSA-N
XLogP4.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-chloro-1-benzothiophene-3-carbonitrile
CID 131091510
7-(bromomethyl)-3-chloro-2-methyl-1-benzothiophene
CID 130788277
2-(2-chloro-3-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130884251
7-(bromomethyl)-2-ethyl-3-fluoro-1-benzothiophene
CID 131146368
3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene
CID 130969225
2-(bromomethyl)-6-(difluoromethyl)benzonitrile
CID 118810201
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956
7-bromo-2-methyl-1-benzothiophene-3-carbonitrile
CID 130792711
1,5,9-tris(bromomethyl)triphenylene
CID 11071234
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499
4-(bromomethyl)-2-chloro-1-benzothiophene
CID 14780509
5-(bromomethyl)-1,4-dichloronaphthalene
CID 67907571

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile (CID 130803659) is 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile is N#Cc1c(Cl)sc2c(CBr)cccc12.
What is the InChIKey of 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile?
The InChIKey is IUKRFDBBGMJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNS/c11-4-6-2-1-3-7-8(5-13)10(12)14-9(6)7/h1-3H,4H2.
What are the key properties of 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile?
7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile has a molecular weight of 286.58 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130803659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).