2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide

C11H12ClN3O5S — CID 64865935

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12ClN3O5S/c1-14(7-3-5-21(19,20)6-7)11(16)8-2-4-13-10(12)9(8)15(17)18/h2,4,7H,3,5-6H2,1H3
InChIKeyGPBQEGPPRJUIKQ-UHFFFAOYSA-N
MW333.75 g/mol
LogP0.90
Rot. Bonds3

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide (PubChem CID 64865935) has the molecular formula C11H12ClN3O5S and a molecular weight of 333.75 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
PubChem CID64865935
Molecular FormulaC11H12ClN3O5S
Molecular Weight333.75 g/mol
Exact Mass333.02
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12ClN3O5S/c1-14(7-3-5-21(19,20)6-7)11(16)8-2-4-13-10(12)9(8)15(17)18/h2,4,7H,3,5-6H2,1H3
InChIKeyGPBQEGPPRJUIKQ-UHFFFAOYSA-N
XLogP0.90
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
CID 64856669
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115
2-chloro-N-methyl-3-nitro-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 79208597
3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
CID 115548590
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380416
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 62101682
2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
CID 106934906
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-chloro-N-(2-fluorophenyl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64857632
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide (CID 64865935) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide is CN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide?
The InChIKey is GPBQEGPPRJUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5S/c1-14(7-3-5-21(19,20)6-7)11(16)8-2-4-13-10(12)9(8)15(17)18/h2,4,7H,3,5-6H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide has a molecular weight of 333.75 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 64865935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).