4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one

C16H11NO3 — CID 71188462

IUPAC4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
SMILESCC(=O)C#Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO3/c1-12(18)6-7-13-8-10-14(11-9-13)15-4-2-3-5-16(15)17(19)20/h2-5,8-11H,1H3
InChIKeyATBKKNNLNOLBJF-UHFFFAOYSA-N
MW265.27 g/mol
LogP3.20
Rot. Bonds2

About 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one

4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one (PubChem CID 71188462) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
PubChem CID71188462
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
SMILESCC(=O)C#Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO3/c1-12(18)6-7-13-8-10-14(11-9-13)15-4-2-3-5-16(15)17(19)20/h2-5,8-11H,1H3
InChIKeyATBKKNNLNOLBJF-UHFFFAOYSA-N
XLogP3.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447
acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
CID 144839259
1-(4-isocyanatophenyl)-2-nitrobenzene
CID 87202293
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanenitrile
CID 71188452
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
4-(2-nitrophenyl)benzenesulfonamide
CID 102354114
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
1-nitro-2-phenylbenzene;pyridine
CID 174774599
N-[4-(2-nitrophenyl)-2-pyridinyl]acetamide
CID 167981545
2-chloro-4-(2-nitrophenyl)benzoic acid
CID 70699639

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one?
The IUPAC name of 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one (CID 71188462) is 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one.
What is the SMILES notation for 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one?
The canonical SMILES for 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one is CC(=O)C#Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one?
The InChIKey is ATBKKNNLNOLBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c1-12(18)6-7-13-8-10-14(11-9-13)15-4-2-3-5-16(15)17(19)20/h2-5,8-11H,1H3.
What are the key properties of 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one?
4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one has a molecular weight of 265.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one is sourced from PubChem (CID 71188462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).