4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile

C17H20N4O3 — CID 59442877

IUPAC4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCCN(C3CCC3)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c18-12-13-5-6-15(16(11-13)21(23)24)20-9-2-8-19(10-7-17(20)22)14-3-1-4-14/h5-6,11,14H,1-4,7-10H2
InChIKeyGZQOIMNNOJSMBS-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.45
Rot. Bonds3

About 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile

4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile (PubChem CID 59442877) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile
PubChem CID59442877
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCCN(C3CCC3)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c18-12-13-5-6-15(16(11-13)21(23)24)20-9-2-8-19(10-7-17(20)22)14-3-1-4-14/h5-6,11,14H,1-4,7-10H2
InChIKeyGZQOIMNNOJSMBS-UHFFFAOYSA-N
XLogP2.45
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile (CID 59442877) is 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile is N#Cc1ccc(N2CCCN(C3CCC3)CCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile?
The InChIKey is GZQOIMNNOJSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c18-12-13-5-6-15(16(11-13)21(23)24)20-9-2-8-19(10-7-17(20)22)14-3-1-4-14/h5-6,11,14H,1-4,7-10H2.
What are the key properties of 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile?
4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile has a molecular weight of 328.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 59442877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).