1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C12H6ClN3O4S — CID 8632273

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)c2ccc(Cl)s2)c1=O
InChIInChI=1S/C12H6ClN3O4S/c13-11-2-1-10(21-11)9(17)6-15-5-8(16(19)20)3-7(4-14)12(15)18/h1-3,5H,6H2
InChIKeyGAKDYCHHDBRJQN-UHFFFAOYSA-N
MW323.72 g/mol
LogP2.23
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 8632273) has the molecular formula C12H6ClN3O4S and a molecular weight of 323.72 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID8632273
Molecular FormulaC12H6ClN3O4S
Molecular Weight323.72 g/mol
Exact Mass322.98
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)c2ccc(Cl)s2)c1=O
InChIInChI=1S/C12H6ClN3O4S/c13-11-2-1-10(21-11)9(17)6-15-5-8(16(19)20)3-7(4-14)12(15)18/h1-3,5H,6H2
InChIKeyGAKDYCHHDBRJQN-UHFFFAOYSA-N
XLogP2.23
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(2-chlorophenyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 8632179
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 8632461
1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632437
N-benzyl-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(2-phenylethyl)acetamide
CID 8632262
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2R)-pentan-2-yl]acetamide
CID 8632311
1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632247
5-nitro-2-oxo-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyridine-3-carbonitrile
CID 8632551
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8632494
1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 97227082
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8632328
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2S)-2-phenylpropyl]acetamide
CID 8632452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 8632273) is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cn(CC(=O)c2ccc(Cl)s2)c1=O.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is GAKDYCHHDBRJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O4S/c13-11-2-1-10(21-11)9(17)6-15-5-8(16(19)20)3-7(4-14)12(15)18/h1-3,5H,6H2.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 323.72 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 8632273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).