1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one

C11H7ClN2O4S — CID 17394083

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)c1ccc(Cl)s1
InChIInChI=1S/C11H7ClN2O4S/c12-10-3-2-9(19-10)8(15)6-13-5-7(14(17)18)1-4-11(13)16/h1-5H,6H2
InChIKeyKUVDJAVPOMZTTR-UHFFFAOYSA-N
MW298.71 g/mol
LogP2.35
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one

1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 17394083) has the molecular formula C11H7ClN2O4S and a molecular weight of 298.71 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID17394083
Molecular FormulaC11H7ClN2O4S
Molecular Weight298.71 g/mol
Exact Mass297.98
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)c1ccc(Cl)s1
InChIInChI=1S/C11H7ClN2O4S/c12-10-3-2-9(19-10)8(15)6-13-5-7(14(17)18)1-4-11(13)16/h1-5H,6H2
InChIKeyKUVDJAVPOMZTTR-UHFFFAOYSA-N
XLogP2.35
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 52.35
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-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 17394083) is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is KUVDJAVPOMZTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4S/c12-10-3-2-9(19-10)8(15)6-13-5-7(14(17)18)1-4-11(13)16/h1-5H,6H2.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 298.71 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 17394083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).