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

C14H12ClNO3S — CID 117048935

IUPAC2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
SMILESCC(Cc1cccs1)(C(=O)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO3S/c1-14(13(15)17,9-10-5-4-8-20-10)11-6-2-3-7-12(11)16(18)19/h2-8H,9H2,1H3
InChIKeyIJUJUZZKMFEQJD-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.92
Rot. Bonds5

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

2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride (PubChem CID 117048935) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride.

Molecular Properties

Compound Name2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
PubChem CID117048935
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
SMILESCC(Cc1cccs1)(C(=O)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO3S/c1-14(13(15)17,9-10-5-4-8-20-10)11-6-2-3-7-12(11)16(18)19/h2-8H,9H2,1H3
InChIKeyIJUJUZZKMFEQJD-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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Related Compounds

2-(4-hydroxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl chloride
CID 117048933
2-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropanoyl chloride
CID 117048938
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 8965861
2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-2-ylpropanoyl chloride
CID 117048916
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
The IUPAC name of 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride (CID 117048935) is 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride.
What is the SMILES notation for 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
The canonical SMILES for 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride is CC(Cc1cccs1)(C(=O)Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
The InChIKey is IJUJUZZKMFEQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-14(13(15)17,9-10-5-4-8-20-10)11-6-2-3-7-12(11)16(18)19/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride?
2-methyl-2-(2-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-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride is sourced from PubChem (CID 117048935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).