2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile

C12H7BrClNOS — CID 79032659

IUPAC2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H7BrClNOS/c13-8-4-9(17-7-8)6-16-12-3-1-2-11(14)10(12)5-15/h1-4,7H,6H2
InChIKeyDBHXMOSJFULWRN-UHFFFAOYSA-N
MW328.62 g/mol
LogP4.61
Rot. Bonds3

About 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile

2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile (PubChem CID 79032659) has the molecular formula C12H7BrClNOS and a molecular weight of 328.62 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile
PubChem CID79032659
Molecular FormulaC12H7BrClNOS
Molecular Weight328.62 g/mol
Exact Mass326.91
IUPAC Name2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H7BrClNOS/c13-8-4-9(17-7-8)6-16-12-3-1-2-11(14)10(12)5-15/h1-4,7H,6H2
InChIKeyDBHXMOSJFULWRN-UHFFFAOYSA-N
XLogP4.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile
CID 114322719
2-[(5-bromofuran-2-yl)methoxy]-6-chlorobenzonitrile
CID 113277248
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322949
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarboximidamide
CID 113277395
N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114319974
4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
CID 63534490
2-chloro-6-[(2-chloro-5-fluorophenyl)methoxy]benzonitrile
CID 102616082
2-chloro-6-[(4-ethylphenyl)methoxy]benzonitrile
CID 114322559
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
4-bromo-2-[(3-chlorophenoxy)methyl]thiophene
CID 63456534
5-[(3-chloro-2-cyanophenoxy)methyl]thiophene-2-carbohydrazide
CID 114323992
4-bromo-2-[(2-phenylphenoxy)methyl]thiophene
CID 63458851

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile (CID 79032659) is 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1OCc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile?
The InChIKey is DBHXMOSJFULWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNOS/c13-8-4-9(17-7-8)6-16-12-3-1-2-11(14)10(12)5-15/h1-4,7H,6H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile?
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile has a molecular weight of 328.62 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile is sourced from PubChem (CID 79032659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).