1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one

C14H8N2O3 — CID 25109929

IUPAC1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O3/c17-14(9-6-12-3-1-2-10-15-12)11-4-7-13(8-5-11)16(18)19/h1-5,7-8,10H
InChIKeyXWCLEYMVVXTLEU-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.22
Rot. Bonds2

About 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one

1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one (PubChem CID 25109929) has the molecular formula C14H8N2O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one
PubChem CID25109929
Molecular FormulaC14H8N2O3
Molecular Weight252.23 g/mol
Exact Mass252.05
IUPAC Name1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O3/c17-14(9-6-12-3-1-2-10-15-12)11-4-7-13(8-5-11)16(18)19/h1-5,7-8,10H
InChIKeyXWCLEYMVVXTLEU-UHFFFAOYSA-N
XLogP2.22
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 139242271
1-(4-nitrophenyl)prop-2-yn-1-one
CID 3080787
N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide
CID 25109932
3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 86702077
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911
dicopper;bis(pyridine-2-carbonitrile);tetraacetate
CID 139086400
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one?
The IUPAC name of 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one (CID 25109929) is 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one?
The canonical SMILES for 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one is O=C(C#Cc1ccccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one?
The InChIKey is XWCLEYMVVXTLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3/c17-14(9-6-12-3-1-2-10-15-12)11-4-7-13(8-5-11)16(18)19/h1-5,7-8,10H.
What are the key properties of 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one?
1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one has a molecular weight of 252.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one is sourced from PubChem (CID 25109929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).