5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide

C11H15BrN4O3S — CID 62235486

IUPAC5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide
SMILESNNc1ncc(Br)cc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15BrN4O3S/c12-8-3-9(10(16-13)14-5-8)11(17)15-4-7-1-2-20(18,19)6-7/h3,5,7H,1-2,4,6,13H2,(H,14,16)(H,15,17)
InChIKeyKSLMMIGNOBAMIO-UHFFFAOYSA-N
MW363.24 g/mol
LogP0.29
Rot. Bonds4

About 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide

5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide (PubChem CID 62235486) has the molecular formula C11H15BrN4O3S and a molecular weight of 363.24 g/mol. Its IUPAC name is 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide
PubChem CID62235486
Molecular FormulaC11H15BrN4O3S
Molecular Weight363.24 g/mol
Exact Mass362.00
IUPAC Name5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide
SMILESNNc1ncc(Br)cc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15BrN4O3S/c12-8-3-9(10(16-13)14-5-8)11(17)15-4-7-1-2-20(18,19)6-7/h3,5,7H,1-2,4,6,13H2,(H,14,16)(H,15,17)
InChIKeyKSLMMIGNOBAMIO-UHFFFAOYSA-N
XLogP0.29
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 62238368
5-bromo-N-(1,1-dioxothian-4-yl)-2-hydrazinylpyridine-3-carboxamide
CID 62237432
5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-sulfonamide
CID 62133630
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide
CID 62237445
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
5-bromo-N-(2-cyclohexyloxyethyl)-2-hydrazinylpyridine-3-carboxamide
CID 63833624
5-bromo-N-(1,1-dioxothiolan-3-yl)-2-(ethylamino)pyridine-3-carboxamide
CID 62186912
5-bromo-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62181795
5-bromo-N-(cyclopropylmethyl)-2-hydrazinyl-N-propan-2-ylpyridine-3-carboxamide
CID 62241299

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide (CID 62235486) is 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide is NNc1ncc(Br)cc1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide?
The InChIKey is KSLMMIGNOBAMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3S/c12-8-3-9(10(16-13)14-5-8)11(17)15-4-7-1-2-20(18,19)6-7/h3,5,7H,1-2,4,6,13H2,(H,14,16)(H,15,17).
What are the key properties of 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide?
5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide has a molecular weight of 363.24 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyridine-3-carboxamide is sourced from PubChem (CID 62235486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).