2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one

C16H16N2O3 — CID 166437613

IUPAC2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one
SMILESO=C(c1ccccn1)C(CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c19-16(15-8-4-5-11-17-15)14(12-18(20)21)10-9-13-6-2-1-3-7-13/h1-8,11,14H,9-10,12H2
InChIKeyCELOUULRCQFXDL-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.79
Rot. Bonds7

About 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one

2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one (PubChem CID 166437613) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one
PubChem CID166437613
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one
SMILESO=C(c1ccccn1)C(CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c19-16(15-8-4-5-11-17-15)14(12-18(20)21)10-9-13-6-2-1-3-7-13/h1-8,11,14H,9-10,12H2
InChIKeyCELOUULRCQFXDL-UHFFFAOYSA-N
XLogP2.79
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.79
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

N-(1-oxo-4-phenylbutan-2-yl)pyridine-2-carboxamide
CID 134998602
(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
CID 71614375
(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
CID 132851496
2,2-diethoxy-1-pyridin-2-ylethanone
CID 13057565
ethyl 3-(nitromethyl)-5-phenylpentanoate
CID 66971360
2-(2-phenylethyl)propanedioate
CID 21465102
2-amino-3-oxo-3-pyridin-2-ylpropanoic acid
CID 116920563
gadolinium;pyridine-2-carboxylic acid
CID 175231422
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
2-nitro-3-(4-phenylbutan-2-yloxy)pyridine
CID 60529491
N-[1-[2,6-bis(2-phenylethyl)phenyl]ethyl]pyridine-2-carboxamide
CID 72711534
(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal
CID 87161685

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one?
The IUPAC name of 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one (CID 166437613) is 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one?
The canonical SMILES for 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one is O=C(c1ccccn1)C(CCc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one?
The InChIKey is CELOUULRCQFXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-16(15-8-4-5-11-17-15)14(12-18(20)21)10-9-13-6-2-1-3-7-13/h1-8,11,14H,9-10,12H2.
What are the key properties of 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one?
2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one has a molecular weight of 284.31 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 166437613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).