4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine

C8H11N3O — CID 56995460

IUPAC4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine
SMILESC/N=C1\CCC(=[N+]=[N-])C=C1OC
InChIInChI=1S/C8H11N3O/c1-10-7-4-3-6(11-9)5-8(7)12-2/h5H,3-4H2,1-2H3/b10-7+
InChIKeyUPWWCIVQVWITQI-JXMROGBWSA-N
MW165.20 g/mol
LogP1.05
Rot. Bonds1

About 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine

4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine (PubChem CID 56995460) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine
PubChem CID56995460
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine
SMILESC/N=C1\CCC(=[N+]=[N-])C=C1OC
InChIInChI=1S/C8H11N3O/c1-10-7-4-3-6(11-9)5-8(7)12-2/h5H,3-4H2,1-2H3/b10-7+
InChIKeyUPWWCIVQVWITQI-JXMROGBWSA-N
XLogP1.05
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.05
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-methoxy-N-methylcyclohex-2-en-1-imine?
The IUPAC name of 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine (CID 56995460) is 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine.
What is the SMILES notation for 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine?
The canonical SMILES for 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine is C/N=C1\CCC(=[N+]=[N-])C=C1OC.
What is the InChIKey of 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine?
The InChIKey is UPWWCIVQVWITQI-JXMROGBWSA-N. The full InChI is InChI=1S/C8H11N3O/c1-10-7-4-3-6(11-9)5-8(7)12-2/h5H,3-4H2,1-2H3/b10-7+.
What are the key properties of 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine?
4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine has a molecular weight of 165.20 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-2-methoxy-N-methylcyclohex-2-en-1-imine is sourced from PubChem (CID 56995460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).