5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline

C26H22N4O4 — CID 158642295

IUPAC5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline
SMILESCCC#Cc1ccc(N)cc1-c1cnco1.CCC#Cc1ccc([N+](=O)[O-])cc1-c1cnco1
InChIInChI=1S/C13H10N2O3.C13H12N2O/c1-2-3-4-10-5-6-11(15(16)17)7-12(10)13-8-14-9-18-13;1-2-3-4-10-5-6-11(14)7-12(10)13-8-15-9-16-13/h5-9H,2H2,1H3;5-9H,2,14H2,1H3
InChIKeyIANRVZYBYLNQQM-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.70
Rot. Bonds3

About 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline

5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline (PubChem CID 158642295) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound Name5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline
PubChem CID158642295
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline
SMILESCCC#Cc1ccc(N)cc1-c1cnco1.CCC#Cc1ccc([N+](=O)[O-])cc1-c1cnco1
InChIInChI=1S/C13H10N2O3.C13H12N2O/c1-2-3-4-10-5-6-11(15(16)17)7-12(10)13-8-14-9-18-13;1-2-3-4-10-5-6-11(14)7-12(10)13-8-15-9-16-13/h5-9H,2H2,1H3;5-9H,2,14H2,1H3
InChIKeyIANRVZYBYLNQQM-UHFFFAOYSA-N
XLogP5.70
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline?
The IUPAC name of 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline (CID 158642295) is 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline is CCC#Cc1ccc(N)cc1-c1cnco1.CCC#Cc1ccc([N+](=O)[O-])cc1-c1cnco1.
What is the InChIKey of 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline?
The InChIKey is IANRVZYBYLNQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3.C13H12N2O/c1-2-3-4-10-5-6-11(15(16)17)7-12(10)13-8-14-9-18-13;1-2-3-4-10-5-6-11(14)7-12(10)13-8-15-9-16-13/h5-9H,2H2,1H3;5-9H,2,14H2,1H3.
What are the key properties of 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline?
5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline has a molecular weight of 454.49 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-but-1-ynyl-5-nitrophenyl)-1,3-oxazole;4-but-1-ynyl-3-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 158642295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).