5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine

C9H12ClN3O — CID 57023767

IUPAC5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine
SMILESCCOC1=CC(=[N+]=[N-])C(Cl)C/C1=N\C
InChIInChI=1S/C9H12ClN3O/c1-3-14-9-5-7(13-11)6(10)4-8(9)12-2/h5-6H,3-4H2,1-2H3/b12-8+
InChIKeyHDKPRXJAZIRLRP-XYOKQWHBSA-N
MW213.67 g/mol
LogP1.66
Rot. Bonds2

About 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine

5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine (PubChem CID 57023767) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine
PubChem CID57023767
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine
SMILESCCOC1=CC(=[N+]=[N-])C(Cl)C/C1=N\C
InChIInChI=1S/C9H12ClN3O/c1-3-14-9-5-7(13-11)6(10)4-8(9)12-2/h5-6H,3-4H2,1-2H3/b12-8+
InChIKeyHDKPRXJAZIRLRP-XYOKQWHBSA-N
XLogP1.66
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine?
The IUPAC name of 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine (CID 57023767) is 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine.
What is the SMILES notation for 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine?
The canonical SMILES for 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine is CCOC1=CC(=[N+]=[N-])C(Cl)C/C1=N\C.
What is the InChIKey of 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine?
The InChIKey is HDKPRXJAZIRLRP-XYOKQWHBSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-3-14-9-5-7(13-11)6(10)4-8(9)12-2/h5-6H,3-4H2,1-2H3/b12-8+.
What are the key properties of 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine?
5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine has a molecular weight of 213.67 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-diazo-2-ethoxy-N-methylcyclohex-2-en-1-imine is sourced from PubChem (CID 57023767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).