N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide

C15H13FN2O2 — CID 75364366

IUPACN-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NC1CC1c1cccc(F)c1)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H13FN2O2/c16-12-3-1-2-11(8-12)13-9-14(13)17-15(19)10-4-6-18(20)7-5-10/h1-8,13-14H,9H2,(H,17,19)
InChIKeyDSVDHRQUKWQWCU-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.75
Rot. Bonds3

About N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 75364366) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID75364366
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC NameN-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NC1CC1c1cccc(F)c1)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H13FN2O2/c16-12-3-1-2-11(8-12)13-9-14(13)17-15(19)10-4-6-18(20)7-5-10/h1-8,13-14H,9H2,(H,17,19)
InChIKeyDSVDHRQUKWQWCU-UHFFFAOYSA-N
XLogP1.75
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.75
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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Related Compounds

(2R)-2-amino-N-[2-(3-fluorophenyl)cyclopropyl]propanamide
CID 119305805
(2R)-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-2-propan-2-ylsulfonylpropanamide
CID 95179447
(2R)-N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-propan-2-ylsulfonylpropanamide
CID 124734525
N-(2-aminocyclopropyl)-1-oxidopyridin-1-ium-4-carboxamide
CID 130890953
cis-(1R,2S)-2-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124779019
1-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129380118
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127
N-[2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71883968
N-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 95194718
2-[3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
CID 120613723
5-cyclopropyl-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-1H-pyrazole-3-carboxamide
CID 99784094
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(1,3-thiazol-2-yloxy)benzamide
CID 139006015

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 75364366) is N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(NC1CC1c1cccc(F)c1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is DSVDHRQUKWQWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-12-3-1-2-11(8-12)13-9-14(13)17-15(19)10-4-6-18(20)7-5-10/h1-8,13-14H,9H2,(H,17,19).
What are the key properties of N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 272.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 75364366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).