3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile

C13H12N4O4 — CID 115595414

IUPAC3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
SMILESCCCc1noc(COc2ccc(C#N)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4/c1-2-3-12-15-13(21-16-12)8-20-11-5-4-9(7-14)6-10(11)17(18)19/h4-6H,2-3,8H2,1H3
InChIKeyCVLJXWMKXIUHTP-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.38
Rot. Bonds6

About 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile

3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile (PubChem CID 115595414) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
PubChem CID115595414
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
SMILESCCCc1noc(COc2ccc(C#N)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4/c1-2-3-12-15-13(21-16-12)8-20-11-5-4-9(7-14)6-10(11)17(18)19/h4-6H,2-3,8H2,1H3
InChIKeyCVLJXWMKXIUHTP-UHFFFAOYSA-N
XLogP2.38
TPSA115.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 60722210
5-bromo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80601584
4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80708725
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
CID 80606130
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 47145059
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495645
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The IUPAC name of 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile (CID 115595414) is 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The canonical SMILES for 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile is CCCc1noc(COc2ccc(C#N)cc2[N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The InChIKey is CVLJXWMKXIUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-2-3-12-15-13(21-16-12)8-20-11-5-4-9(7-14)6-10(11)17(18)19/h4-6H,2-3,8H2,1H3.
What are the key properties of 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile has a molecular weight of 288.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile is sourced from PubChem (CID 115595414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).