3H-pyridin-1-ium-4-carboxamide

C6H7N2O+ — CID 57095584

IUPAC3H-pyridin-1-ium-4-carboxamide
SMILESNC(=O)C1=CC=[N+]=CC1
InChIInChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1,3-4H,2H2,(H-,7,9)/p+1
InChIKeyPITGDAGHPZAKRQ-UHFFFAOYSA-O
MW123.13 g/mol
LogP-0.99
Rot. Bonds1

About 3H-pyridin-1-ium-4-carboxamide

3H-pyridin-1-ium-4-carboxamide (PubChem CID 57095584) has the molecular formula C6H7N2O+ and a molecular weight of 123.13 g/mol. Its IUPAC name is 3H-pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name3H-pyridin-1-ium-4-carboxamide
PubChem CID57095584
Molecular FormulaC6H7N2O+
Molecular Weight123.13 g/mol
Exact Mass123.06
IUPAC Name3H-pyridin-1-ium-4-carboxamide
SMILESNC(=O)C1=CC=[N+]=CC1
InChIInChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1,3-4H,2H2,(H-,7,9)/p+1
InChIKeyPITGDAGHPZAKRQ-UHFFFAOYSA-O
XLogP-0.99
TPSA57.19 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,3-Dihydropyrrolo[3,4-b]pyridin-5-one
CID 20505168
2,5-Dihydropyridine-3-carboxamide
CID 57050462
N-methyl-3H-pyridin-1-ium-4-carboxamide
CID 57064204
2,5-Dihydropyridine-4-carboxamide
CID 57070802
3H-pyridin-1-ium-5-carboxamide
CID 57163846
3a,4-Dihydropyrrolo[3,4-c]pyridin-1-one
CID 57322095
5-methyl-3H-pyridin-6-one
CID 57604477
5,5-Dimethyl-6-oxopyridine-3-carboxamide
CID 66728116
3-Prop-2-enylpyrrol-2-one
CID 66897497
1-Methyl-2,3-dihydropyridin-1-ium-4-carboxamide
CID 69022636
2,3-Dihydropyridine-5-carboxamide
CID 69027120
3H-pyrrolo[3,4-b]pyridine-2,5-dione
CID 70461504

Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-1-ium-4-carboxamide?
The IUPAC name of 3H-pyridin-1-ium-4-carboxamide (CID 57095584) is 3H-pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 3H-pyridin-1-ium-4-carboxamide?
The canonical SMILES for 3H-pyridin-1-ium-4-carboxamide is NC(=O)C1=CC=[N+]=CC1.
What is the InChIKey of 3H-pyridin-1-ium-4-carboxamide?
The InChIKey is PITGDAGHPZAKRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1,3-4H,2H2,(H-,7,9)/p+1.
What are the key properties of 3H-pyridin-1-ium-4-carboxamide?
3H-pyridin-1-ium-4-carboxamide has a molecular weight of 123.13 g/mol, XLogP of -0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 57095584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).