2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile

C12H7BrClNOS — CID 114322746

IUPAC2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1sccc1Br
InChIInChI=1S/C12H7BrClNOS/c13-10-3-4-17-12(10)7-16-11-5-9(14)2-1-8(11)6-15/h1-5H,7H2
InChIKeyKKIBJJJKEQCFAA-UHFFFAOYSA-N
MW328.62 g/mol
LogP4.61
Rot. Bonds3

About 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile

2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile (PubChem CID 114322746) has the molecular formula C12H7BrClNOS and a molecular weight of 328.62 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile
PubChem CID114322746
Molecular FormulaC12H7BrClNOS
Molecular Weight328.62 g/mol
Exact Mass326.91
IUPAC Name2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1sccc1Br
InChIInChI=1S/C12H7BrClNOS/c13-10-3-4-17-12(10)7-16-11-5-9(14)2-1-8(11)6-15/h1-5H,7H2
InChIKeyKKIBJJJKEQCFAA-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

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Related Compounds

2-[(4-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile
CID 114322719
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
CID 114323779
2-[(5-bromofuran-2-yl)methoxy]-4-chlorobenzonitrile
CID 113277284
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
4-chloro-2-ethoxybenzonitrile
CID 22721189
(1R)-1-[2-[(3-bromothiophen-2-yl)methoxy]-5-chlorophenyl]ethanol
CID 78931079
(1S)-1-[2-[(3-bromothiophen-2-yl)methoxy]-5-chlorophenyl]ethanamine
CID 63366655
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
CID 114322735
2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 112630475

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile (CID 114322746) is 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1OCc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile?
The InChIKey is KKIBJJJKEQCFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNOS/c13-10-3-4-17-12(10)7-16-11-5-9(14)2-1-8(11)6-15/h1-5H,7H2.
What are the key properties of 2-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile?
2-[(3-bromothiophen-2-yl)methoxy]-4-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-[(3-bromothiophen-2-yl)methoxy]-4-chlorobenzonitrile is sourced from PubChem (CID 114322746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).