2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride

C14H12ClNO3S — CID 117048931

IUPAC2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
SMILESCC(Cc1cccs1)(C(=O)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClNO3S/c1-14(13(15)17,9-12-3-2-8-20-12)10-4-6-11(7-5-10)16(18)19/h2-8H,9H2,1H3
InChIKeyAAPUULUSXWZDFE-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.92
Rot. Bonds5

About 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride

2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride (PubChem CID 117048931) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride.

Molecular Properties

Compound Name2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
PubChem CID117048931
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
SMILESCC(Cc1cccs1)(C(=O)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClNO3S/c1-14(13(15)17,9-12-3-2-8-20-12)10-4-6-11(7-5-10)16(18)19/h2-8H,9H2,1H3
InChIKeyAAPUULUSXWZDFE-UHFFFAOYSA-N
XLogP3.92
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
The IUPAC name of 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride (CID 117048931) is 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride.
What is the SMILES notation for 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
The canonical SMILES for 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride is CC(Cc1cccs1)(C(=O)Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
The InChIKey is AAPUULUSXWZDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-14(13(15)17,9-12-3-2-8-20-12)10-4-6-11(7-5-10)16(18)19/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride has a molecular weight of 309.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride is sourced from PubChem (CID 117048931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).