1-(2-methyl-5-nitrothiophen-3-yl)ethanone

C7H7NO3S — CID 118198110

IUPAC1-(2-methyl-5-nitrothiophen-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])sc1C
InChIInChI=1S/C7H7NO3S/c1-4(9)6-3-7(8(10)11)12-5(6)2/h3H,1-2H3
InChIKeyWUZFBPDNKPFPKU-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.17
Rot. Bonds2

About 1-(2-methyl-5-nitrothiophen-3-yl)ethanone

1-(2-methyl-5-nitrothiophen-3-yl)ethanone (PubChem CID 118198110) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-5-nitrothiophen-3-yl)ethanone
PubChem CID118198110
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name1-(2-methyl-5-nitrothiophen-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])sc1C
InChIInChI=1S/C7H7NO3S/c1-4(9)6-3-7(8(10)11)12-5(6)2/h3H,1-2H3
InChIKeyWUZFBPDNKPFPKU-UHFFFAOYSA-N
XLogP2.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-(2-methyl-5-nitrothiophen-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-5-nitrothiophen-3-yl)ethanone (CID 118198110) is 1-(2-methyl-5-nitrothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-5-nitrothiophen-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-5-nitrothiophen-3-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])sc1C.
What is the InChIKey of 1-(2-methyl-5-nitrothiophen-3-yl)ethanone?
The InChIKey is WUZFBPDNKPFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-4(9)6-3-7(8(10)11)12-5(6)2/h3H,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrothiophen-3-yl)ethanone?
1-(2-methyl-5-nitrothiophen-3-yl)ethanone has a molecular weight of 185.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrothiophen-3-yl)ethanone is sourced from PubChem (CID 118198110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).