(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide

C13H10FN5O3 — CID 75384628

IUPAC(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide
SMILESN#CN(Cc1noc(C2CC2)n1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10FN5O3/c14-10-4-3-9(5-11(10)19(20)21)18(7-15)6-12-16-13(22-17-12)8-1-2-8/h3-5,8H,1-2,6H2
InChIKeyZXSZIWALNCBJDK-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.48
Rot. Bonds5

About (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide

(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide (PubChem CID 75384628) has the molecular formula C13H10FN5O3 and a molecular weight of 303.25 g/mol. Its IUPAC name is (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide.

Molecular Properties

Compound Name(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide
PubChem CID75384628
Molecular FormulaC13H10FN5O3
Molecular Weight303.25 g/mol
Exact Mass303.08
IUPAC Name(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide
SMILESN#CN(Cc1noc(C2CC2)n1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10FN5O3/c14-10-4-3-9(5-11(10)19(20)21)18(7-15)6-12-16-13(22-17-12)8-1-2-8/h3-5,8H,1-2,6H2
InChIKeyZXSZIWALNCBJDK-UHFFFAOYSA-N
XLogP2.48
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide?
The IUPAC name of (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide (CID 75384628) is (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide.
What is the SMILES notation for (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide?
The canonical SMILES for (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide is N#CN(Cc1noc(C2CC2)n1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide?
The InChIKey is ZXSZIWALNCBJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O3/c14-10-4-3-9(5-11(10)19(20)21)18(7-15)6-12-16-13(22-17-12)8-1-2-8/h3-5,8H,1-2,6H2.
What are the key properties of (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide?
(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide has a molecular weight of 303.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide is sourced from PubChem (CID 75384628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).