N,N'-dicyclohexyl-2-nitropropane-1,3-diimine

C15H25N3O2 — CID 793958

IUPACN,N'-dicyclohexyl-2-nitropropane-1,3-diimine
SMILESO=[N+]([O-])C(/C=N/C1CCCCC1)/C=N/C1CCCCC1
InChIInChI=1S/C15H25N3O2/c19-18(20)15(11-16-13-7-3-1-4-8-13)12-17-14-9-5-2-6-10-14/h11-15H,1-10H2/b16-11+,17-12+
InChIKeyYKJFBVKYFHOGSB-MAEUFBSDSA-N
MW279.38 g/mol
LogP3.44
Rot. Bonds5

About N,N'-dicyclohexyl-2-nitropropane-1,3-diimine

N,N'-dicyclohexyl-2-nitropropane-1,3-diimine (PubChem CID 793958) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N,N'-dicyclohexyl-2-nitropropane-1,3-diimine.

Molecular Properties

Compound NameN,N'-dicyclohexyl-2-nitropropane-1,3-diimine
PubChem CID793958
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN,N'-dicyclohexyl-2-nitropropane-1,3-diimine
SMILESO=[N+]([O-])C(/C=N/C1CCCCC1)/C=N/C1CCCCC1
InChIInChI=1S/C15H25N3O2/c19-18(20)15(11-16-13-7-3-1-4-8-13)12-17-14-9-5-2-6-10-14/h11-15H,1-10H2/b16-11+,17-12+
InChIKeyYKJFBVKYFHOGSB-MAEUFBSDSA-N
XLogP3.44
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N,N'-dicyclohexyl-2-nitropropane-1,3-diimine?
The IUPAC name of N,N'-dicyclohexyl-2-nitropropane-1,3-diimine (CID 793958) is N,N'-dicyclohexyl-2-nitropropane-1,3-diimine.
What is the SMILES notation for N,N'-dicyclohexyl-2-nitropropane-1,3-diimine?
The canonical SMILES for N,N'-dicyclohexyl-2-nitropropane-1,3-diimine is O=[N+]([O-])C(/C=N/C1CCCCC1)/C=N/C1CCCCC1.
What is the InChIKey of N,N'-dicyclohexyl-2-nitropropane-1,3-diimine?
The InChIKey is YKJFBVKYFHOGSB-MAEUFBSDSA-N. The full InChI is InChI=1S/C15H25N3O2/c19-18(20)15(11-16-13-7-3-1-4-8-13)12-17-14-9-5-2-6-10-14/h11-15H,1-10H2/b16-11+,17-12+.
What are the key properties of N,N'-dicyclohexyl-2-nitropropane-1,3-diimine?
N,N'-dicyclohexyl-2-nitropropane-1,3-diimine has a molecular weight of 279.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dicyclohexyl-2-nitropropane-1,3-diimine is sourced from PubChem (CID 793958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).