3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile

C15H11N3O3 — CID 80521399

IUPAC3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESCc1ccc([N+](=O)[O-])c(C(=O)C(C#N)c2cccnc2)c1
InChIInChI=1S/C15H11N3O3/c1-10-4-5-14(18(20)21)12(7-10)15(19)13(8-16)11-3-2-6-17-9-11/h2-7,9,13H,1H3
InChIKeyPDORKFRGPPGDBM-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.79
Rot. Bonds4

About 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile

3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile (PubChem CID 80521399) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
PubChem CID80521399
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESCc1ccc([N+](=O)[O-])c(C(=O)C(C#N)c2cccnc2)c1
InChIInChI=1S/C15H11N3O3/c1-10-4-5-14(18(20)21)12(7-10)15(19)13(8-16)11-3-2-6-17-9-11/h2-7,9,13H,1H3
InChIKeyPDORKFRGPPGDBM-UHFFFAOYSA-N
XLogP2.79
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.79
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-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523673
3-(2-fluoro-3-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81477793
2-(5-methyl-2-nitrobenzoyl)butanenitrile
CID 65460423
3-(3-methylfuran-2-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523816
3-(3-bromo-4-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81472043
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
N-(1-cyanoethyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462825
4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile
CID 80523756
5-methyl-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 62514651
3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 107962546
2-cyano-2-(4-methyl-2-nitrophenyl)acetic acid
CID 69089750

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The IUPAC name of 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile (CID 80521399) is 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The canonical SMILES for 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile is Cc1ccc([N+](=O)[O-])c(C(=O)C(C#N)c2cccnc2)c1.
What is the InChIKey of 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The InChIKey is PDORKFRGPPGDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-10-4-5-14(18(20)21)12(7-10)15(19)13(8-16)11-3-2-6-17-9-11/h2-7,9,13H,1H3.
What are the key properties of 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile has a molecular weight of 281.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 80521399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).