4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine

C12H19N3O — CID 57295708

IUPAC4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine
SMILESCCC/N=C1\CCC(=[N+]=[N-])C=C1OCCC
InChIInChI=1S/C12H19N3O/c1-3-7-14-11-6-5-10(15-13)9-12(11)16-8-4-2/h9H,3-8H2,1-2H3/b14-11+
InChIKeyFQECQLQECQNAGC-SDNWHVSQSA-N
MW221.30 g/mol
LogP2.61
Rot. Bonds5

About 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine

4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine (PubChem CID 57295708) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine
PubChem CID57295708
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine
SMILESCCC/N=C1\CCC(=[N+]=[N-])C=C1OCCC
InChIInChI=1S/C12H19N3O/c1-3-7-14-11-6-5-10(15-13)9-12(11)16-8-4-2/h9H,3-8H2,1-2H3/b14-11+
InChIKeyFQECQLQECQNAGC-SDNWHVSQSA-N
XLogP2.61
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine?
The IUPAC name of 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine (CID 57295708) is 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine.
What is the SMILES notation for 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine?
The canonical SMILES for 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine is CCC/N=C1\CCC(=[N+]=[N-])C=C1OCCC.
What is the InChIKey of 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine?
The InChIKey is FQECQLQECQNAGC-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-7-14-11-6-5-10(15-13)9-12(11)16-8-4-2/h9H,3-8H2,1-2H3/b14-11+.
What are the key properties of 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine?
4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine has a molecular weight of 221.30 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine is sourced from PubChem (CID 57295708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).