3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile

C14H8FN3O3 — CID 112731917

IUPAC3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])cc1F)c1ccccn1
InChIInChI=1S/C14H8FN3O3/c15-12-7-9(18(20)21)4-5-10(12)14(19)11(8-16)13-3-1-2-6-17-13/h1-7,11H
InChIKeyDTCDXQOTHJRMKS-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.62
Rot. Bonds4

About 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 112731917) has the molecular formula C14H8FN3O3 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID112731917
Molecular FormulaC14H8FN3O3
Molecular Weight285.23 g/mol
Exact Mass285.05
IUPAC Name3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])cc1F)c1ccccn1
InChIInChI=1S/C14H8FN3O3/c15-12-7-9(18(20)21)4-5-10(12)14(19)11(8-16)13-3-1-2-6-17-13/h1-7,11H
InChIKeyDTCDXQOTHJRMKS-UHFFFAOYSA-N
XLogP2.62
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 71628511
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115
(2R)-3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94101217
3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108174
2-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 43524403
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
3-(2-chloro-6-fluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908809
3-(5-bromo-2-iodophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108256
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
(2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile
CID 96565554
N-(2-bromo-3-pyridinyl)-2-fluoro-4-nitrobenzamide
CID 103819257

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 112731917) is 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile is N#CC(C(=O)c1ccc([N+](=O)[O-])cc1F)c1ccccn1.
What is the InChIKey of 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is DTCDXQOTHJRMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O3/c15-12-7-9(18(20)21)4-5-10(12)14(19)11(8-16)13-3-1-2-6-17-13/h1-7,11H.
What are the key properties of 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 285.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nitrophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 112731917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).