2-(2-chloroethyl)-5-nitrothiophene

C6H6ClNO2S — CID 130477140

IUPAC2-(2-chloroethyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(CCCl)s1
InChIInChI=1S/C6H6ClNO2S/c7-4-3-5-1-2-6(11-5)8(9)10/h1-2H,3-4H2
InChIKeyFVBOSIZURNROBT-UHFFFAOYSA-N
MW191.64 g/mol
LogP2.44
Rot. Bonds3

About 2-(2-chloroethyl)-5-nitrothiophene

2-(2-chloroethyl)-5-nitrothiophene (PubChem CID 130477140) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-nitrothiophene.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-nitrothiophene
PubChem CID130477140
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Name2-(2-chloroethyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(CCCl)s1
InChIInChI=1S/C6H6ClNO2S/c7-4-3-5-1-2-6(11-5)8(9)10/h1-2H,3-4H2
InChIKeyFVBOSIZURNROBT-UHFFFAOYSA-N
XLogP2.44
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
2-(4-chlorobut-1-ynyl)-5-nitrothiophene
CID 170467535
N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
CID 58463578
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
CID 150817892
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine
CID 104869633
(5-nitrothiophen-2-yl)methyl carbamimidothioate
CID 97355945
3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 40515559
5-nitrothiophen-2-amine;hydrochloride
CID 115008612

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-nitrothiophene?
The IUPAC name of 2-(2-chloroethyl)-5-nitrothiophene (CID 130477140) is 2-(2-chloroethyl)-5-nitrothiophene.
What is the SMILES notation for 2-(2-chloroethyl)-5-nitrothiophene?
The canonical SMILES for 2-(2-chloroethyl)-5-nitrothiophene is O=[N+]([O-])c1ccc(CCCl)s1.
What is the InChIKey of 2-(2-chloroethyl)-5-nitrothiophene?
The InChIKey is FVBOSIZURNROBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c7-4-3-5-1-2-6(11-5)8(9)10/h1-2H,3-4H2.
What are the key properties of 2-(2-chloroethyl)-5-nitrothiophene?
2-(2-chloroethyl)-5-nitrothiophene has a molecular weight of 191.64 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-nitrothiophene is sourced from PubChem (CID 130477140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).