7-bromo-2-methyl-1-benzothiophene-3-carbonitrile

C10H6BrNS — CID 130792711

IUPAC7-bromo-2-methyl-1-benzothiophene-3-carbonitrile
SMILESCc1sc2c(Br)cccc2c1C#N
InChIInChI=1S/C10H6BrNS/c1-6-8(5-12)7-3-2-4-9(11)10(7)13-6/h2-4H,1H3
InChIKeyPQKCCVBAPBWMBM-UHFFFAOYSA-N
MW252.14 g/mol
LogP3.84
Rot. Bonds

About 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile

7-bromo-2-methyl-1-benzothiophene-3-carbonitrile (PubChem CID 130792711) has the molecular formula C10H6BrNS and a molecular weight of 252.14 g/mol. Its IUPAC name is 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-bromo-2-methyl-1-benzothiophene-3-carbonitrile
PubChem CID130792711
Molecular FormulaC10H6BrNS
Molecular Weight252.14 g/mol
Exact Mass250.94
IUPAC Name7-bromo-2-methyl-1-benzothiophene-3-carbonitrile
SMILESCc1sc2c(Br)cccc2c1C#N
InChIInChI=1S/C10H6BrNS/c1-6-8(5-12)7-3-2-4-9(11)10(7)13-6/h2-4H,1H3
InChIKeyPQKCCVBAPBWMBM-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2-chloro-1-benzothiophene-3-carbonitrile
CID 131091510
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
2,6-dibromobenzonitrile
CID 12683209
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
7-bromo-2-methoxy-3-methyl-1-benzothiophene
CID 130914555
3,6-dibromo-2-methylbenzonitrile
CID 171003305
2,7-dibromo-3-chloro-1-benzothiophene
CID 130883075
2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 114880753
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
4-bromo-6-chlorodibenzothiophene
CID 54757064
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
2-bromo-6-tert-butylbenzonitrile
CID 143732511

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile (CID 130792711) is 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile is Cc1sc2c(Br)cccc2c1C#N.
What is the InChIKey of 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile?
The InChIKey is PQKCCVBAPBWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNS/c1-6-8(5-12)7-3-2-4-9(11)10(7)13-6/h2-4H,1H3.
What are the key properties of 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile?
7-bromo-2-methyl-1-benzothiophene-3-carbonitrile has a molecular weight of 252.14 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130792711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).