1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one

C13H12N2O4S — CID 17411171

IUPAC1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C)s1
InChIInChI=1S/C13H12N2O4S/c1-8-5-11(9(2)20-8)12(16)7-14-6-10(15(18)19)3-4-13(14)17/h3-6H,7H2,1-2H3
InChIKeyCNMGWRJUYQKONY-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 17411171) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID17411171
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C)s1
InChIInChI=1S/C13H12N2O4S/c1-8-5-11(9(2)20-8)12(16)7-14-6-10(15(18)19)3-4-13(14)17/h3-6H,7H2,1-2H3
InChIKeyCNMGWRJUYQKONY-UHFFFAOYSA-N
XLogP2.32
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 17411171) is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one is Cc1cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C)s1.
What is the InChIKey of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is CNMGWRJUYQKONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-5-11(9(2)20-8)12(16)7-14-6-10(15(18)19)3-4-13(14)17/h3-6H,7H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 292.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 17411171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).