2-(1-chloroethyl)-5-nitrothiophene

C6H6ClNO2S — CID 12583139

IUPAC2-(1-chloroethyl)-5-nitrothiophene
SMILESCC(Cl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H6ClNO2S/c1-4(7)5-2-3-6(11-5)8(9)10/h2-4H,1H3
InChIKeyZLJVLUIAHMHUJL-UHFFFAOYSA-N
MW191.64 g/mol
LogP2.96
Rot. Bonds2

About 2-(1-chloroethyl)-5-nitrothiophene

2-(1-chloroethyl)-5-nitrothiophene (PubChem CID 12583139) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-nitrothiophene.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-nitrothiophene
PubChem CID12583139
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Name2-(1-chloroethyl)-5-nitrothiophene
SMILESCC(Cl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C6H6ClNO2S/c1-4(7)5-2-3-6(11-5)8(9)10/h2-4H,1H3
InChIKeyZLJVLUIAHMHUJL-UHFFFAOYSA-N
XLogP2.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 52.96
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

(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine
CID 171216739
(1R)-2,2-difluoro-1-(5-nitrothiophen-2-yl)ethanamine;hydrochloride
CID 171251968
(R)-cyclohexyl-(5-nitrothiophen-2-yl)methanamine
CID 131624660
(2R)-2-amino-2-(5-nitrothiophen-2-yl)ethanol;hydrochloride
CID 171216766
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine
CID 130673381
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine;hydrochloride
CID 171236387
(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine
CID 171236380
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile
CID 84817252
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078
5-nitrothiophen-2-amine;hydrochloride
CID 115008612
2-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748689

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-nitrothiophene?
The IUPAC name of 2-(1-chloroethyl)-5-nitrothiophene (CID 12583139) is 2-(1-chloroethyl)-5-nitrothiophene.
What is the SMILES notation for 2-(1-chloroethyl)-5-nitrothiophene?
The canonical SMILES for 2-(1-chloroethyl)-5-nitrothiophene is CC(Cl)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-(1-chloroethyl)-5-nitrothiophene?
The InChIKey is ZLJVLUIAHMHUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c1-4(7)5-2-3-6(11-5)8(9)10/h2-4H,1H3.
What are the key properties of 2-(1-chloroethyl)-5-nitrothiophene?
2-(1-chloroethyl)-5-nitrothiophene has a molecular weight of 191.64 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-nitrothiophene is sourced from PubChem (CID 12583139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).