N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide

C13H10F2N2O3 — CID 2390885

IUPACN-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H10F2N2O3/c14-13(15)20-11-3-1-10(2-4-11)16-12(18)9-5-7-17(19)8-6-9/h1-8,13H,(H,16,18)
InChIKeyCMNGAYPEFPBFDN-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.17
Rot. Bonds4

About N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 2390885) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID2390885
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC NameN-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H10F2N2O3/c14-13(15)20-11-3-1-10(2-4-11)16-12(18)9-5-7-17(19)8-6-9/h1-8,13H,(H,16,18)
InChIKeyCMNGAYPEFPBFDN-UHFFFAOYSA-N
XLogP2.17
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
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4-(difluoromethoxy)-N-naphthalen-2-ylbenzamide
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4-(difluoromethoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 3928894
1-oxido-N-(4-sulfamoylphenyl)pyridin-1-ium-4-carboxamide
CID 16961374
3-amino-4-bromo-N-[4-(difluoromethoxy)phenyl]benzamide
CID 61093967
3-bromo-5-chloro-N-[4-(difluoromethoxy)phenyl]benzamide
CID 107951563
6-amino-N-[4-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 62154747

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 2390885) is N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(Nc1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is CMNGAYPEFPBFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-13(15)20-11-3-1-10(2-4-11)16-12(18)9-5-7-17(19)8-6-9/h1-8,13H,(H,16,18).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 280.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 2390885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).