2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile

C11H11ClN2O2S — CID 43348079

IUPAC2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C11H11ClN2O2S/c12-11-5-9(2-1-8(11)6-13)14-10-3-4-17(15,16)7-10/h1-2,5,10,14H,3-4,7H2
InChIKeyCBLASAUFNVVALM-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.81
Rot. Bonds2

About 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile

2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile (PubChem CID 43348079) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
PubChem CID43348079
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C11H11ClN2O2S/c12-11-5-9(2-1-8(11)6-13)14-10-3-4-17(15,16)7-10/h1-2,5,10,14H,3-4,7H2
InChIKeyCBLASAUFNVVALM-UHFFFAOYSA-N
XLogP1.81
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
CID 63923237
2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 55153801
3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid
CID 66032184
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
CID 43721635
N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
1,1-dioxo-N-(2,4,6-trichlorophenyl)thiolan-3-amine
CID 43126505
N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
CID 113373403
2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile (CID 43348079) is 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile is N#Cc1ccc(NC2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
The InChIKey is CBLASAUFNVVALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c12-11-5-9(2-1-8(11)6-13)14-10-3-4-17(15,16)7-10/h1-2,5,10,14H,3-4,7H2.
What are the key properties of 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile has a molecular weight of 270.74 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile is sourced from PubChem (CID 43348079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).