2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride

C14H9Cl2NO4S — CID 154305890

IUPAC2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride
SMILESO=C(Cl)C(Cc1ccc([N+](=O)[O-])cc1)(C(=O)Cl)c1ccsc1
InChIInChI=1S/C14H9Cl2NO4S/c15-12(18)14(13(16)19,10-5-6-22-8-10)7-9-1-3-11(4-2-9)17(20)21/h1-6,8H,7H2
InChIKeyDEEMRJFHIHZJBB-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.67
Rot. Bonds6

About 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride

2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride (PubChem CID 154305890) has the molecular formula C14H9Cl2NO4S and a molecular weight of 358.20 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride
PubChem CID154305890
Molecular FormulaC14H9Cl2NO4S
Molecular Weight358.20 g/mol
Exact Mass356.96
IUPAC Name2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride
SMILESO=C(Cl)C(Cc1ccc([N+](=O)[O-])cc1)(C(=O)Cl)c1ccsc1
InChIInChI=1S/C14H9Cl2NO4S/c15-12(18)14(13(16)19,10-5-6-22-8-10)7-9-1-3-11(4-2-9)17(20)21/h1-6,8H,7H2
InChIKeyDEEMRJFHIHZJBB-UHFFFAOYSA-N
XLogP3.67
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride (CID 154305890) is 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride is O=C(Cl)C(Cc1ccc([N+](=O)[O-])cc1)(C(=O)Cl)c1ccsc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride?
The InChIKey is DEEMRJFHIHZJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4S/c15-12(18)14(13(16)19,10-5-6-22-8-10)7-9-1-3-11(4-2-9)17(20)21/h1-6,8H,7H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride?
2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride has a molecular weight of 358.20 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-2-thiophen-3-ylpropanedioyl dichloride is sourced from PubChem (CID 154305890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).