2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide

C11H12Br2N2O3S — CID 140870093

IUPAC2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
SMILESCC1(NC(=O)c2cc(Br)nc(Br)c2)CCS(=O)(=O)C1
InChIInChI=1S/C11H12Br2N2O3S/c1-11(2-3-19(17,18)6-11)15-10(16)7-4-8(12)14-9(13)5-7/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyNUTPMVQEEJLIRV-UHFFFAOYSA-N
MW412.10 g/mol
LogP1.91
Rot. Bonds2

About 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide

2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide (PubChem CID 140870093) has the molecular formula C11H12Br2N2O3S and a molecular weight of 412.10 g/mol. Its IUPAC name is 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
PubChem CID140870093
Molecular FormulaC11H12Br2N2O3S
Molecular Weight412.10 g/mol
Exact Mass409.89
IUPAC Name2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
SMILESCC1(NC(=O)c2cc(Br)nc(Br)c2)CCS(=O)(=O)C1
InChIInChI=1S/C11H12Br2N2O3S/c1-11(2-3-19(17,18)6-11)15-10(16)7-4-8(12)14-9(13)5-7/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyNUTPMVQEEJLIRV-UHFFFAOYSA-N
XLogP1.91
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.10
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 63859452
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
3,5-dichloro-4-methoxy-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 51924106
2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 106853081
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
CID 166181280
5-bromo-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
CID 79934442
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
5-bromo-2-(methylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 62174498

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide (CID 140870093) is 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide is CC1(NC(=O)c2cc(Br)nc(Br)c2)CCS(=O)(=O)C1.
What is the InChIKey of 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
The InChIKey is NUTPMVQEEJLIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O3S/c1-11(2-3-19(17,18)6-11)15-10(16)7-4-8(12)14-9(13)5-7/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide?
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide has a molecular weight of 412.10 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 140870093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).