2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole

C17H10N2O3 — CID 135059428

IUPAC2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(C#Cc2ncc(-c3ccccc3)o2)c1
InChIInChI=1S/C17H10N2O3/c20-19(21)15-8-4-5-13(11-15)9-10-17-18-12-16(22-17)14-6-2-1-3-7-14/h1-8,11-12H
InChIKeyZQOSACVZMPRORQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.65
Rot. Bonds2

About 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole

2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole (PubChem CID 135059428) has the molecular formula C17H10N2O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole
PubChem CID135059428
Molecular FormulaC17H10N2O3
Molecular Weight290.28 g/mol
Exact Mass290.07
IUPAC Name2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(C#Cc2ncc(-c3ccccc3)o2)c1
InChIInChI=1S/C17H10N2O3/c20-19(21)15-8-4-5-13(11-15)9-10-17-18-12-16(22-17)14-6-2-1-3-7-14/h1-8,11-12H
InChIKeyZQOSACVZMPRORQ-UHFFFAOYSA-N
XLogP3.65
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.65
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

1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-(2-methoxyethynyl)-3-nitrobenzene
CID 68825288
5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one
CID 25170687
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
5-(3-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175523591
5-nitro-3-(2-phenylethynyl)pyridin-2-amine
CID 59322901
7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
CID 78789148

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole (CID 135059428) is 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole is O=[N+]([O-])c1cccc(C#Cc2ncc(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole?
The InChIKey is ZQOSACVZMPRORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O3/c20-19(21)15-8-4-5-13(11-15)9-10-17-18-12-16(22-17)14-6-2-1-3-7-14/h1-8,11-12H.
What are the key properties of 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole?
2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole has a molecular weight of 290.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 135059428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).