1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide

C12H17BrN2O2 — CID 12005531

IUPAC1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide
SMILESCC(C)(C)C(=O)C[n+]1ccc(C(N)=O)cc1.[Br-]
InChIInChI=1S/C12H16N2O2.BrH/c1-12(2,3)10(15)8-14-6-4-9(5-7-14)11(13)16;/h4-7H,8H2,1-3H3,(H-,13,16);1H
InChIKeyPQOSSDQMOUDOHI-UHFFFAOYSA-N
MW301.18 g/mol
LogP-2.31
Rot. Bonds3

About 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide

1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide (PubChem CID 12005531) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide
PubChem CID12005531
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide
SMILESCC(C)(C)C(=O)C[n+]1ccc(C(N)=O)cc1.[Br-]
InChIInChI=1S/C12H16N2O2.BrH/c1-12(2,3)10(15)8-14-6-4-9(5-7-14)11(13)16;/h4-7H,8H2,1-3H3,(H-,13,16);1H
InChIKeyPQOSSDQMOUDOHI-UHFFFAOYSA-N
XLogP-2.31
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide (CID 12005531) is 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide is CC(C)(C)C(=O)C[n+]1ccc(C(N)=O)cc1.[Br-].
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide?
The InChIKey is PQOSSDQMOUDOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.BrH/c1-12(2,3)10(15)8-14-6-4-9(5-7-14)11(13)16;/h4-7H,8H2,1-3H3,(H-,13,16);1H.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide?
1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide has a molecular weight of 301.18 g/mol, XLogP of -2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)pyridin-1-ium-4-carboxamide bromide is sourced from PubChem (CID 12005531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).