1-nitro-2-(4-phenylbut-1-ynyl)benzene

C16H13NO2 — CID 102320566

IUPAC1-nitro-2-(4-phenylbut-1-ynyl)benzene
SMILESO=[N+]([O-])c1ccccc1C#CCCc1ccccc1
InChIInChI=1S/C16H13NO2/c18-17(19)16-13-7-6-12-15(16)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-9,12-13H,4,10H2
InChIKeyWDEXTHGVTKJZIB-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.58
Rot. Bonds3

About 1-nitro-2-(4-phenylbut-1-ynyl)benzene

1-nitro-2-(4-phenylbut-1-ynyl)benzene (PubChem CID 102320566) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-nitro-2-(4-phenylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-nitro-2-(4-phenylbut-1-ynyl)benzene
PubChem CID102320566
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name1-nitro-2-(4-phenylbut-1-ynyl)benzene
SMILESO=[N+]([O-])c1ccccc1C#CCCc1ccccc1
InChIInChI=1S/C16H13NO2/c18-17(19)16-13-7-6-12-15(16)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-9,12-13H,4,10H2
InChIKeyWDEXTHGVTKJZIB-UHFFFAOYSA-N
XLogP3.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromoprop-1-ynyl)-2-nitrobenzene
CID 91874957
benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate
CID 53254343
1-(methoxymethoxy)-4-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 11823073
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
1,2-dinitro-3-(3-phenylpropyl)benzene
CID 174655741
4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol
CID 23345644
ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine
CID 91439826
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(4-phenylbut-1-ynyl)benzene?
The IUPAC name of 1-nitro-2-(4-phenylbut-1-ynyl)benzene (CID 102320566) is 1-nitro-2-(4-phenylbut-1-ynyl)benzene.
What is the SMILES notation for 1-nitro-2-(4-phenylbut-1-ynyl)benzene?
The canonical SMILES for 1-nitro-2-(4-phenylbut-1-ynyl)benzene is O=[N+]([O-])c1ccccc1C#CCCc1ccccc1.
What is the InChIKey of 1-nitro-2-(4-phenylbut-1-ynyl)benzene?
The InChIKey is WDEXTHGVTKJZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-17(19)16-13-7-6-12-15(16)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-9,12-13H,4,10H2.
What are the key properties of 1-nitro-2-(4-phenylbut-1-ynyl)benzene?
1-nitro-2-(4-phenylbut-1-ynyl)benzene has a molecular weight of 251.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(4-phenylbut-1-ynyl)benzene is sourced from PubChem (CID 102320566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).