1-methylpyridin-1-ium-3-carboxamide

C7H9N2O+ — CID 457

IUPAC1-methylpyridin-1-ium-3-carboxamide
SMILESC[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
InChIKeyLDHMAVIPBRSVRG-UHFFFAOYSA-O
MW137.16 g/mol
LogP-0.39
Rot. Bonds1

About 1-methylpyridin-1-ium-3-carboxamide

1-methylpyridin-1-ium-3-carboxamide (PubChem CID 457) has the molecular formula C7H9N2O+ and a molecular weight of 137.16 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-methylpyridin-1-ium-3-carboxamide
PubChem CID457
Molecular FormulaC7H9N2O+
Molecular Weight137.16 g/mol
Exact Mass137.07
IUPAC Name1-methylpyridin-1-ium-3-carboxamide
SMILESC[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
InChIKeyLDHMAVIPBRSVRG-UHFFFAOYSA-O
XLogP-0.39
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Nicotinamide
CID 936
Nicorandil
CID 47528
4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CID 47289
Flonicamid
CID 9834513
3-Pyridinecarboxaldehyde
CID 10371
3-Acetylpyridine
CID 9589
6-Aminonicotinamide
CID 9500
N'-Methylnicotinamide
CID 64950
N,N-Diethylnicotinamide
CID 5497
Isonicotinamide
CID 15074
Nicotinohydroxamic acid
CID 71211
Nicotinuric Acid
CID 68499

Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-methylpyridin-1-ium-3-carboxamide (CID 457) is 1-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-methylpyridin-1-ium-3-carboxamide is C[n+]1cccc(C(N)=O)c1.
What is the InChIKey of 1-methylpyridin-1-ium-3-carboxamide?
The InChIKey is LDHMAVIPBRSVRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1.
What are the key properties of 1-methylpyridin-1-ium-3-carboxamide?
1-methylpyridin-1-ium-3-carboxamide has a molecular weight of 137.16 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).