4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile

C17H8N4O3 — CID 16659306

IUPAC4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(C#N)cc3[N+](=O)[O-])no2)c1
InChIInChI=1S/C17H8N4O3/c18-9-11-2-1-3-13(6-11)17-8-15(20-24-17)14-5-4-12(10-19)7-16(14)21(22)23/h1-8H
InChIKeyZTFNEERLSJZZEA-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.66
Rot. Bonds3

About 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile

4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile (PubChem CID 16659306) has the molecular formula C17H8N4O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile
PubChem CID16659306
Molecular FormulaC17H8N4O3
Molecular Weight316.28 g/mol
Exact Mass316.06
IUPAC Name4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(C#N)cc3[N+](=O)[O-])no2)c1
InChIInChI=1S/C17H8N4O3/c18-9-11-2-1-3-13(6-11)17-8-15(20-24-17)14-5-4-12(10-19)7-16(14)21(22)23/h1-8H
InChIKeyZTFNEERLSJZZEA-UHFFFAOYSA-N
XLogP3.66
TPSA116.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869
4-amino-3-nitrobenzonitrile
CID 595901
3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile
CID 69120143
4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
CID 169489135
3-(5-chloro-1,2-oxazol-3-yl)benzonitrile
CID 18612646
5-(3-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 142469500
2-(3-cyanophenyl)-4-nitrobenzoic acid
CID 53225069
4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
CID 173364368
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
3-(furan-2-yl)benzonitrile
CID 4163731
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile (CID 16659306) is 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile is N#Cc1cccc(-c2cc(-c3ccc(C#N)cc3[N+](=O)[O-])no2)c1.
What is the InChIKey of 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile?
The InChIKey is ZTFNEERLSJZZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N4O3/c18-9-11-2-1-3-13(6-11)17-8-15(20-24-17)14-5-4-12(10-19)7-16(14)21(22)23/h1-8H.
What are the key properties of 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile?
4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile has a molecular weight of 316.28 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 16659306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).