cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide

C16H22N2O3 — CID 175101977

IUPACcyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide
SMILESCCOC(=O)C(=O)[NH+]=[N-].c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H16.C4H6N2O3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-9-4(8)3(7)6-5/h1,3-4,7-8,12H,2,5-6,9-10H2;6H,2H2,1H3
InChIKeyJAEKNJBWNBAHMZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds2

About cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide

cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide (PubChem CID 175101977) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide.

Molecular Properties

Compound Namecyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide
PubChem CID175101977
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namecyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide
SMILESCCOC(=O)C(=O)[NH+]=[N-].c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H16.C4H6N2O3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-9-4(8)3(7)6-5/h1,3-4,7-8,12H,2,5-6,9-10H2;6H,2H2,1H3
InChIKeyJAEKNJBWNBAHMZ-UHFFFAOYSA-N
XLogP1.91
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide?
The IUPAC name of cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide (CID 175101977) is cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide.
What is the SMILES notation for cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide?
The canonical SMILES for cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide is CCOC(=O)C(=O)[NH+]=[N-].c1ccc(C2CCCCC2)cc1.
What is the InChIKey of cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide?
The InChIKey is JAEKNJBWNBAHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C4H6N2O3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-9-4(8)3(7)6-5/h1,3-4,7-8,12H,2,5-6,9-10H2;6H,2H2,1H3.
What are the key properties of cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide?
cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide has a molecular weight of 290.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide is sourced from PubChem (CID 175101977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).