7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile

C10H5Br2NS — CID 130969703

IUPAC7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(CBr)c2ccsc2c1Br
InChIInChI=1S/C10H5Br2NS/c11-4-6-3-7(5-13)9(12)10-8(6)1-2-14-10/h1-3H,4H2
InChIKeyZVECIDOUGNLSLR-UHFFFAOYSA-N
MW331.03 g/mol
LogP4.43
Rot. Bonds1

About 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile

7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile (PubChem CID 130969703) has the molecular formula C10H5Br2NS and a molecular weight of 331.03 g/mol. Its IUPAC name is 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
PubChem CID130969703
Molecular FormulaC10H5Br2NS
Molecular Weight331.03 g/mol
Exact Mass328.85
IUPAC Name7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(CBr)c2ccsc2c1Br
InChIInChI=1S/C10H5Br2NS/c11-4-6-3-7(5-13)9(12)10-8(6)1-2-14-10/h1-3H,4H2
InChIKeyZVECIDOUGNLSLR-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 54.43
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-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419
4-(bromomethyl)-6,7-diiodo-1-benzothiophene
CID 131169476
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130898597
7-bromo-4,6-diethyl-1-benzothiophene
CID 130826571
5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 131034398
7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile
CID 130985730
4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 130792426
4-(bromomethyl)-6-chloro-1-benzothiophen-7-ol
CID 130839795
2-(bromomethyl)thiophene-3-carbonitrile
CID 22503620
4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 130925488
4-(bromomethyl)-7-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130884289

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile?
The IUPAC name of 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile (CID 130969703) is 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile is N#Cc1cc(CBr)c2ccsc2c1Br.
What is the InChIKey of 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile?
The InChIKey is ZVECIDOUGNLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2NS/c11-4-6-3-7(5-13)9(12)10-8(6)1-2-14-10/h1-3H,4H2.
What are the key properties of 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile?
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile has a molecular weight of 331.03 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130969703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).