1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide

C16H16N2O2 — CID 75364117

IUPAC1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide
SMILESO=C(NC1(c2ccccc2)CCC1)c1cccc[n+]1[O-]
InChIInChI=1S/C16H16N2O2/c19-15(14-9-4-5-12-18(14)20)17-16(10-6-11-16)13-7-2-1-3-8-13/h1-5,7-9,12H,6,10-11H2,(H,17,19)
InChIKeyNKBPHWZYSMTMDU-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.13
Rot. Bonds3

About 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide

1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide (PubChem CID 75364117) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide
PubChem CID75364117
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide
SMILESO=C(NC1(c2ccccc2)CCC1)c1cccc[n+]1[O-]
InChIInChI=1S/C16H16N2O2/c19-15(14-9-4-5-12-18(14)20)17-16(10-6-11-16)13-7-2-1-3-8-13/h1-5,7-9,12H,6,10-11H2,(H,17,19)
InChIKeyNKBPHWZYSMTMDU-UHFFFAOYSA-N
XLogP2.13
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide (CID 75364117) is 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide is O=C(NC1(c2ccccc2)CCC1)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide?
The InChIKey is NKBPHWZYSMTMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-15(14-9-4-5-12-18(14)20)17-16(10-6-11-16)13-7-2-1-3-8-13/h1-5,7-9,12H,6,10-11H2,(H,17,19).
What are the key properties of 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide?
1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-(1-phenylcyclobutyl)pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75364117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).