2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene

C12H9Cl2NO2S — CID 55149737

IUPAC2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2ccc(Cl)s2)cc1
InChIInChI=1S/C12H9Cl2NO2S/c13-10(11-5-6-12(14)18-11)7-8-1-3-9(4-2-8)15(16)17/h1-6,10H,7H2
InChIKeyRHVAXLSGSQYYSH-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.83
Rot. Bonds4

About 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene

2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene (PubChem CID 55149737) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
PubChem CID55149737
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Name2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2ccc(Cl)s2)cc1
InChIInChI=1S/C12H9Cl2NO2S/c13-10(11-5-6-12(14)18-11)7-8-1-3-9(4-2-8)15(16)17/h1-6,10H,7H2
InChIKeyRHVAXLSGSQYYSH-UHFFFAOYSA-N
XLogP4.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.83
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

1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
CID 63016083
1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
CID 55224253
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene?
The IUPAC name of 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene (CID 55149737) is 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene.
What is the SMILES notation for 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene?
The canonical SMILES for 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene is O=[N+]([O-])c1ccc(CC(Cl)c2ccc(Cl)s2)cc1.
What is the InChIKey of 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene?
The InChIKey is RHVAXLSGSQYYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c13-10(11-5-6-12(14)18-11)7-8-1-3-9(4-2-8)15(16)17/h1-6,10H,7H2.
What are the key properties of 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene?
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene has a molecular weight of 302.18 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene is sourced from PubChem (CID 55149737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).