1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one

C14H12N2O3 — CID 66469823

IUPAC1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
SMILESCC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H12N2O3/c1-10(11-5-7-15-8-6-11)14(17)12-3-2-4-13(9-12)16(18)19/h2-10H,1H3
InChIKeyCWLOALFJDSOTEB-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.98
Rot. Bonds4

About 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one

1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one (PubChem CID 66469823) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
PubChem CID66469823
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
SMILESCC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H12N2O3/c1-10(11-5-7-15-8-6-11)14(17)12-3-2-4-13(9-12)16(18)19/h2-10H,1H3
InChIKeyCWLOALFJDSOTEB-UHFFFAOYSA-N
XLogP2.98
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525328
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
CID 45141378
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
CID 20528469
2-chloro-2-(4-fluorophenyl)-1-(3-nitrophenyl)ethanone
CID 81242654
3-nitrobenzoyl iodide
CID 87511250
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one (CID 66469823) is 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one is CC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one?
The InChIKey is CWLOALFJDSOTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-10(11-5-7-15-8-6-11)14(17)12-3-2-4-13(9-12)16(18)19/h2-10H,1H3.
What are the key properties of 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one?
1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one has a molecular weight of 256.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 66469823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).