1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide

C8H13N2O+ — CID 87422649

IUPAC1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide
SMILESC[N+]1(C)C=CC=C(C(N)=O)C1
InChIInChI=1S/C8H12N2O/c1-10(2)5-3-4-7(6-10)8(9)11/h3-5H,6H2,1-2H3,(H-,9,11)/p+1
InChIKeyOLXVCQVBSTUGCR-UHFFFAOYSA-O
MW153.20 g/mol
LogP0.00
Rot. Bonds1

About 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide

1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide (PubChem CID 87422649) has the molecular formula C8H13N2O+ and a molecular weight of 153.20 g/mol. Its IUPAC name is 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide
PubChem CID87422649
Molecular FormulaC8H13N2O+
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide
SMILESC[N+]1(C)C=CC=C(C(N)=O)C1
InChIInChI=1S/C8H12N2O/c1-10(2)5-3-4-7(6-10)8(9)11/h3-5H,6H2,1-2H3,(H-,9,11)/p+1
InChIKeyOLXVCQVBSTUGCR-UHFFFAOYSA-O
XLogP0.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide?
The IUPAC name of 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide (CID 87422649) is 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide is C[N+]1(C)C=CC=C(C(N)=O)C1.
What is the InChIKey of 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide?
The InChIKey is OLXVCQVBSTUGCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O/c1-10(2)5-3-4-7(6-10)8(9)11/h3-5H,6H2,1-2H3,(H-,9,11)/p+1.
What are the key properties of 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide?
1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide has a molecular weight of 153.20 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2H-pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 87422649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).