2-hexoxycyclohexa-2,5-diene-1,4-diimine

C12H18N2O — CID 142593393

IUPAC2-hexoxycyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(OCCCCCC)=C1
InChIInChI=1S/C12H18N2O/c1-2-3-4-5-8-15-12-9-10(13)6-7-11(12)14/h6-7,9,13-14H,2-5,8H2,1H3/b13-10+,14-11+
InChIKeyXQEAMQAIQMUJCI-IFQMDVHZSA-N
MW206.29 g/mol
LogP3.08
Rot. Bonds6

About 2-hexoxycyclohexa-2,5-diene-1,4-diimine

2-hexoxycyclohexa-2,5-diene-1,4-diimine (PubChem CID 142593393) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-hexoxycyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-hexoxycyclohexa-2,5-diene-1,4-diimine
PubChem CID142593393
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-hexoxycyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(OCCCCCC)=C1
InChIInChI=1S/C12H18N2O/c1-2-3-4-5-8-15-12-9-10(13)6-7-11(12)14/h6-7,9,13-14H,2-5,8H2,1H3/b13-10+,14-11+
InChIKeyXQEAMQAIQMUJCI-IFQMDVHZSA-N
XLogP3.08
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexoxycyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-hexoxycyclohexa-2,5-diene-1,4-diimine (CID 142593393) is 2-hexoxycyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-hexoxycyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-hexoxycyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(OCCCCCC)=C1.
What is the InChIKey of 2-hexoxycyclohexa-2,5-diene-1,4-diimine?
The InChIKey is XQEAMQAIQMUJCI-IFQMDVHZSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-3-4-5-8-15-12-9-10(13)6-7-11(12)14/h6-7,9,13-14H,2-5,8H2,1H3/b13-10+,14-11+.
What are the key properties of 2-hexoxycyclohexa-2,5-diene-1,4-diimine?
2-hexoxycyclohexa-2,5-diene-1,4-diimine has a molecular weight of 206.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxycyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 142593393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).