6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide

C12H15BrN2O3 — CID 103800512

IUPAC6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(Br)nc2)O1
InChIInChI=1S/C12H15BrN2O3/c1-12(2)17-7-9(18-12)6-15-11(16)8-3-4-10(13)14-5-8/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeySTSRYYXLQDIJNF-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.73
Rot. Bonds3

About 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide

6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide (PubChem CID 103800512) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide
PubChem CID103800512
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(Br)nc2)O1
InChIInChI=1S/C12H15BrN2O3/c1-12(2)17-7-9(18-12)6-15-11(16)8-3-4-10(13)14-5-8/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeySTSRYYXLQDIJNF-UHFFFAOYSA-N
XLogP1.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.73
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

4-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103762524
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
CID 44756377
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide
CID 107389093
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxybenzamide
CID 113257087
6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-2-carboxamide
CID 113351467
3-bromo-5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103827212
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 103800446
5-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103800461
2-N,5-N-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,6-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]pyrazine-2,5-dicarboxamide
CID 53387076
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 113264583
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 107389175
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-methylpyridine-2-carboxamide
CID 103762618

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide (CID 103800512) is 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide is CC1(C)OCC(CNC(=O)c2ccc(Br)nc2)O1.
What is the InChIKey of 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide?
The InChIKey is STSRYYXLQDIJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2)17-7-9(18-12)6-15-11(16)8-3-4-10(13)14-5-8/h3-5,9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide?
6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide has a molecular weight of 315.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 103800512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).