2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid

C12H6ClNO2S — CID 62065584

IUPAC2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid
SMILESN#Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1
InChIInChI=1S/C12H6ClNO2S/c13-10-3-1-7(5-9(10)12(15)16)11-4-2-8(6-14)17-11/h1-5H,(H,15,16)
InChIKeyZLDBNNOOWLVNIO-UHFFFAOYSA-N
MW263.71 g/mol
LogP3.64
Rot. Bonds2

About 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid

2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid (PubChem CID 62065584) has the molecular formula C12H6ClNO2S and a molecular weight of 263.71 g/mol. Its IUPAC name is 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid
PubChem CID62065584
Molecular FormulaC12H6ClNO2S
Molecular Weight263.71 g/mol
Exact Mass262.98
IUPAC Name2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid
SMILESN#Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1
InChIInChI=1S/C12H6ClNO2S/c13-10-3-1-7(5-9(10)12(15)16)11-4-2-8(6-14)17-11/h1-5H,(H,15,16)
InChIKeyZLDBNNOOWLVNIO-UHFFFAOYSA-N
XLogP3.64
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid
CID 65309109
2-chloro-5-(3-cyano-4-hydroxyphenyl)benzoic acid
CID 53220181
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonitrile
CID 11242212
5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile
CID 25132175
5-[5-(5-cyanothiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 11500375
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
5-(2-chlorophenyl)-2-cyanobenzoic acid
CID 174620913
5-(3-carboxy-5-methoxyphenyl)-2-chlorobenzoic acid
CID 53228184
5-(4-amino-2-chlorophenyl)thiophene-2-carbonitrile
CID 107615735
5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile
CID 170871522

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid (CID 62065584) is 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid is N#Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1.
What is the InChIKey of 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid?
The InChIKey is ZLDBNNOOWLVNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2S/c13-10-3-1-7(5-9(10)12(15)16)11-4-2-8(6-14)17-11/h1-5H,(H,15,16).
What are the key properties of 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid?
2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid has a molecular weight of 263.71 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-cyanothiophen-2-yl)benzoic acid is sourced from PubChem (CID 62065584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).