1-propyl-2H-pyridin-1-ium-1-carboxamide

C9H15N2O+ — CID 70359247

IUPAC1-propyl-2H-pyridin-1-ium-1-carboxamide
SMILESCCC[N+]1(C(N)=O)C=CC=CC1
InChIInChI=1S/C9H14N2O/c1-2-6-11(9(10)12)7-4-3-5-8-11/h3-5,7H,2,6,8H2,1H3,(H-,10,12)/p+1
InChIKeyLDUFPGPHYKWSTJ-UHFFFAOYSA-O
MW167.23 g/mol
LogP1.38
Rot. Bonds2

About 1-propyl-2H-pyridin-1-ium-1-carboxamide

1-propyl-2H-pyridin-1-ium-1-carboxamide (PubChem CID 70359247) has the molecular formula C9H15N2O+ and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-propyl-2H-pyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-propyl-2H-pyridin-1-ium-1-carboxamide
PubChem CID70359247
Molecular FormulaC9H15N2O+
Molecular Weight167.23 g/mol
Exact Mass167.12
IUPAC Name1-propyl-2H-pyridin-1-ium-1-carboxamide
SMILESCCC[N+]1(C(N)=O)C=CC=CC1
InChIInChI=1S/C9H14N2O/c1-2-6-11(9(10)12)7-4-3-5-8-11/h3-5,7H,2,6,8H2,1H3,(H-,10,12)/p+1
InChIKeyLDUFPGPHYKWSTJ-UHFFFAOYSA-O
XLogP1.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.38
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-propyl-2H-pyridin-1-ium-1-carboxamide?
The IUPAC name of 1-propyl-2H-pyridin-1-ium-1-carboxamide (CID 70359247) is 1-propyl-2H-pyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-propyl-2H-pyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-propyl-2H-pyridin-1-ium-1-carboxamide is CCC[N+]1(C(N)=O)C=CC=CC1.
What is the InChIKey of 1-propyl-2H-pyridin-1-ium-1-carboxamide?
The InChIKey is LDUFPGPHYKWSTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O/c1-2-6-11(9(10)12)7-4-3-5-8-11/h3-5,7H,2,6,8H2,1H3,(H-,10,12)/p+1.
What are the key properties of 1-propyl-2H-pyridin-1-ium-1-carboxamide?
1-propyl-2H-pyridin-1-ium-1-carboxamide has a molecular weight of 167.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2H-pyridin-1-ium-1-carboxamide is sourced from PubChem (CID 70359247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).