4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol

C16H13NO3 — CID 23345644

IUPAC4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H13NO3/c1-16(18,14-8-3-2-4-9-14)12-11-13-7-5-6-10-15(13)17(19)20/h2-10,18H,1H3
InChIKeyRUNJTECDKJUGDQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.85
Rot. Bonds2

About 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol

4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol (PubChem CID 23345644) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol
PubChem CID23345644
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H13NO3/c1-16(18,14-8-3-2-4-9-14)12-11-13-7-5-6-10-15(13)17(19)20/h2-10,18H,1H3
InChIKeyRUNJTECDKJUGDQ-UHFFFAOYSA-N
XLogP2.85
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
4-(4-fluoro-2-methylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003482
2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid
CID 151457866
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
5,5,5-trifluoro-2-phenylpent-3-yn-2-ol
CID 4084211
1-(3-bromoprop-1-ynyl)-2-nitrobenzene
CID 91874957
ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine
CID 91439826
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003701
2-phenyl-4-thiophen-2-ylbut-3-yn-2-ol
CID 130055842
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol (CID 23345644) is 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol is CC(O)(C#Cc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol?
The InChIKey is RUNJTECDKJUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-16(18,14-8-3-2-4-9-14)12-11-13-7-5-6-10-15(13)17(19)20/h2-10,18H,1H3.
What are the key properties of 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol?
4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol has a molecular weight of 267.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 23345644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).