3-methoxycyclohept-3-ene-1,2-diimine

C8H12N2O — CID 123698330

IUPAC3-methoxycyclohept-3-ene-1,2-diimine
SMILES[H]/N=C1\C(OC)=CCCC\C1=N/[H]
InChIInChI=1S/C8H12N2O/c1-11-7-5-3-2-4-6(9)8(7)10/h5,9-10H,2-4H2,1H3/b9-6+,10-8-
InChIKeyPTYUULNELWXECL-BXXMFMFASA-N
MW152.20 g/mol
LogP1.74
Rot. Bonds1

About 3-methoxycyclohept-3-ene-1,2-diimine

3-methoxycyclohept-3-ene-1,2-diimine (PubChem CID 123698330) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-methoxycyclohept-3-ene-1,2-diimine.

Molecular Properties

Compound Name3-methoxycyclohept-3-ene-1,2-diimine
PubChem CID123698330
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-methoxycyclohept-3-ene-1,2-diimine
SMILES[H]/N=C1\C(OC)=CCCC\C1=N/[H]
InChIInChI=1S/C8H12N2O/c1-11-7-5-3-2-4-6(9)8(7)10/h5,9-10H,2-4H2,1H3/b9-6+,10-8-
InChIKeyPTYUULNELWXECL-BXXMFMFASA-N
XLogP1.74
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycyclohept-3-ene-1,2-diimine?
The IUPAC name of 3-methoxycyclohept-3-ene-1,2-diimine (CID 123698330) is 3-methoxycyclohept-3-ene-1,2-diimine.
What is the SMILES notation for 3-methoxycyclohept-3-ene-1,2-diimine?
The canonical SMILES for 3-methoxycyclohept-3-ene-1,2-diimine is [H]/N=C1\C(OC)=CCCC\C1=N/[H].
What is the InChIKey of 3-methoxycyclohept-3-ene-1,2-diimine?
The InChIKey is PTYUULNELWXECL-BXXMFMFASA-N. The full InChI is InChI=1S/C8H12N2O/c1-11-7-5-3-2-4-6(9)8(7)10/h5,9-10H,2-4H2,1H3/b9-6+,10-8-.
What are the key properties of 3-methoxycyclohept-3-ene-1,2-diimine?
3-methoxycyclohept-3-ene-1,2-diimine has a molecular weight of 152.20 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycyclohept-3-ene-1,2-diimine is sourced from PubChem (CID 123698330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).