(2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile

C15H10FN3O3 — CID 96565554

IUPAC(2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile
SMILESCc1c(C(=O)[C@@H](C#N)c2ccc(F)cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3/c1-9-11(3-2-4-14(9)19(21)22)15(20)12(7-17)13-6-5-10(16)8-18-13/h2-6,8,12H,1H3/t12-/m0/s1
InChIKeyXTHWILICXLQXOG-LBPRGKRZSA-N
MW299.26 g/mol
LogP2.93
Rot. Bonds4

About (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile

(2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile (PubChem CID 96565554) has the molecular formula C15H10FN3O3 and a molecular weight of 299.26 g/mol. Its IUPAC name is (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile
PubChem CID96565554
Molecular FormulaC15H10FN3O3
Molecular Weight299.26 g/mol
Exact Mass299.07
IUPAC Name(2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile
SMILESCc1c(C(=O)[C@@H](C#N)c2ccc(F)cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3/c1-9-11(3-2-4-14(9)19(21)22)15(20)12(7-17)13-6-5-10(16)8-18-13/h2-6,8,12H,1H3/t12-/m0/s1
InChIKeyXTHWILICXLQXOG-LBPRGKRZSA-N
XLogP2.93
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.93
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

ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
CID 104571398
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide
CID 103789431
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
2-cyano-N-(2-fluorophenyl)-2-(5-fluoro-2-pyridinyl)acetamide
CID 86781330
N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
CID 129381989
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115
tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate
CID 139846500
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-3-nitro-N-quinolin-3-ylbenzamide
CID 4079471
(1R)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125617
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile (CID 96565554) is (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile is Cc1c(C(=O)[C@@H](C#N)c2ccc(F)cn2)cccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile?
The InChIKey is XTHWILICXLQXOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H10FN3O3/c1-9-11(3-2-4-14(9)19(21)22)15(20)12(7-17)13-6-5-10(16)8-18-13/h2-6,8,12H,1H3/t12-/m0/s1.
What are the key properties of (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile?
(2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile has a molecular weight of 299.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-fluoro-2-pyridinyl)-3-(2-methyl-3-nitrophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 96565554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).