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

C6H5NO3S — CID 22625585

IUPAC1-(3-nitrothiophen-2-yl)ethanone
SMILESCC(=O)c1sccc1[N+](=O)[O-]
InChIInChI=1S/C6H5NO3S/c1-4(8)6-5(7(9)10)2-3-11-6/h2-3H,1H3
InChIKeyDFFXMRDNPHGMBL-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.86
Rot. Bonds2

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

1-(3-nitrothiophen-2-yl)ethanone (PubChem CID 22625585) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 1-(3-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-nitrothiophen-2-yl)ethanone
PubChem CID22625585
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name1-(3-nitrothiophen-2-yl)ethanone
SMILESCC(=O)c1sccc1[N+](=O)[O-]
InChIInChI=1S/C6H5NO3S/c1-4(8)6-5(7(9)10)2-3-11-6/h2-3H,1H3
InChIKeyDFFXMRDNPHGMBL-UHFFFAOYSA-N
XLogP1.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.86
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-(3-nitrothiophen-2-yl)ethanone?
The IUPAC name of 1-(3-nitrothiophen-2-yl)ethanone (CID 22625585) is 1-(3-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(3-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 1-(3-nitrothiophen-2-yl)ethanone is CC(=O)c1sccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-nitrothiophen-2-yl)ethanone?
The InChIKey is DFFXMRDNPHGMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c1-4(8)6-5(7(9)10)2-3-11-6/h2-3H,1H3.
What are the key properties of 1-(3-nitrothiophen-2-yl)ethanone?
1-(3-nitrothiophen-2-yl)ethanone has a molecular weight of 171.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 22625585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).