4-diazo-3-ethoxycyclohex-2-en-1-imine

C8H11N3O — CID 57059126

IUPAC4-diazo-3-ethoxycyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C(OCC)C(=[N+]=[N-])CC1
InChIInChI=1S/C8H11N3O/c1-2-12-8-5-6(9)3-4-7(8)11-10/h5,9H,2-4H2,1H3/b9-6+
InChIKeyZACVCPRJQZXMGE-RMKNXTFCSA-N
MW165.20 g/mol
LogP1.39
Rot. Bonds2

About 4-diazo-3-ethoxycyclohex-2-en-1-imine

4-diazo-3-ethoxycyclohex-2-en-1-imine (PubChem CID 57059126) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-diazo-3-ethoxycyclohex-2-en-1-imine.

Molecular Properties

Compound Name4-diazo-3-ethoxycyclohex-2-en-1-imine
PubChem CID57059126
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-diazo-3-ethoxycyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C(OCC)C(=[N+]=[N-])CC1
InChIInChI=1S/C8H11N3O/c1-2-12-8-5-6(9)3-4-7(8)11-10/h5,9H,2-4H2,1H3/b9-6+
InChIKeyZACVCPRJQZXMGE-RMKNXTFCSA-N
XLogP1.39
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
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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Related Compounds

4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine
CID 56995460
4-diazo-2-propoxy-N-propylcyclohex-2-en-1-imine
CID 57295708
4-Diazo-3-propoxycyclohex-2-en-1-imine
CID 57309972
4-Diazo-3-methoxycyclohex-2-en-1-imine
CID 91282468
2-Methoxycyclohex-2-en-1-imine
CID 123417114
2,5-Diethoxycyclohex-2-en-1-imine
CID 123422568
3-Methoxycyclohept-3-ene-1,2-diimine
CID 123698330
2-Hexoxycyclohexa-2,5-diene-1,4-diimine
CID 142593393
Ethane;3-ethoxycyclohex-2-en-1-imine
CID 144878388
3-Ethoxycyclohex-2-en-1-imine
CID 144878389
4-Methoxycyclohex-3-ene-1,2-diimine
CID 145321311

Frequently Asked Questions

What is the IUPAC name of 4-diazo-3-ethoxycyclohex-2-en-1-imine?
The IUPAC name of 4-diazo-3-ethoxycyclohex-2-en-1-imine (CID 57059126) is 4-diazo-3-ethoxycyclohex-2-en-1-imine.
What is the SMILES notation for 4-diazo-3-ethoxycyclohex-2-en-1-imine?
The canonical SMILES for 4-diazo-3-ethoxycyclohex-2-en-1-imine is [H]/N=C1/C=C(OCC)C(=[N+]=[N-])CC1.
What is the InChIKey of 4-diazo-3-ethoxycyclohex-2-en-1-imine?
The InChIKey is ZACVCPRJQZXMGE-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-12-8-5-6(9)3-4-7(8)11-10/h5,9H,2-4H2,1H3/b9-6+.
What are the key properties of 4-diazo-3-ethoxycyclohex-2-en-1-imine?
4-diazo-3-ethoxycyclohex-2-en-1-imine has a molecular weight of 165.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-3-ethoxycyclohex-2-en-1-imine is sourced from PubChem (CID 57059126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).