1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one

C15H9NO3 — CID 891179

IUPAC1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10H
InChIKeyYBONEMWOTSDHME-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.83
Rot. Bonds2

About 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one

1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one (PubChem CID 891179) has the molecular formula C15H9NO3 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
PubChem CID891179
Molecular FormulaC15H9NO3
Molecular Weight251.24 g/mol
Exact Mass251.06
IUPAC Name1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10H
InChIKeyYBONEMWOTSDHME-UHFFFAOYSA-N
XLogP2.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.83
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

1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one
CID 25109929
N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide
CID 25109932
(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
CID 14007342
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911
3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 139242271
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1-(4-nitrophenyl)prop-2-yn-1-one
CID 3080787
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
CID 2251155
3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 86702077

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one (CID 891179) is 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is YBONEMWOTSDHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10H.
What are the key properties of 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one?
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one has a molecular weight of 251.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 891179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).