(2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate

C13H15F2N3O3 — CID 156799486

IUPAC(2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1ccn(CC2CCCO2)c(=O)c1
InChIInChI=1S/C13H15F2N3O3/c14-11(15)13(17)21-12(16)8-3-4-18(10(19)6-8)7-9-2-1-5-20-9/h3-4,6,9,11,16-17H,1-2,5,7H2/b16-12-,17-13+
InChIKeyHFOUDZSYJGSQKH-RFTYBOQRSA-N
MW299.28 g/mol
LogP1.61
Rot. Bonds4

About (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate

(2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate (PubChem CID 156799486) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate.

Molecular Properties

Compound Name(2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate
PubChem CID156799486
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1ccn(CC2CCCO2)c(=O)c1
InChIInChI=1S/C13H15F2N3O3/c14-11(15)13(17)21-12(16)8-3-4-18(10(19)6-8)7-9-2-1-5-20-9/h3-4,6,9,11,16-17H,1-2,5,7H2/b16-12-,17-13+
InChIKeyHFOUDZSYJGSQKH-RFTYBOQRSA-N
XLogP1.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 167346845
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
1-(cyclopropylmethyl)-6-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-7-one
CID 53164582
6-fluoro-1-(oxolan-2-ylmethyl)indole
CID 116619846
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
CID 102898721
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate
CID 172656404
1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
CID 102898720
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
1,4-bis(oxiran-2-ylmethyl)pyridin-2-one
CID 141483868

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate?
The IUPAC name of (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate (CID 156799486) is (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate.
What is the SMILES notation for (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate?
The canonical SMILES for (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate is [H]/N=C(\O/C(=N/[H])C(F)F)c1ccn(CC2CCCO2)c(=O)c1.
What is the InChIKey of (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate?
The InChIKey is HFOUDZSYJGSQKH-RFTYBOQRSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-11(15)13(17)21-12(16)8-3-4-18(10(19)6-8)7-9-2-1-5-20-9/h3-4,6,9,11,16-17H,1-2,5,7H2/b16-12-,17-13+.
What are the key properties of (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate?
(2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate has a molecular weight of 299.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroethanimidoyl) 2-oxo-1-(oxolan-2-ylmethyl)pyridine-4-carboximidate is sourced from PubChem (CID 156799486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).