2-N,3-N-diethoxybutane-2,3-diimine

C8H16N2O2 — CID 20677078

IUPAC2-N,3-N-diethoxybutane-2,3-diimine
SMILESCCO/N=C(C)/C(C)=N/OCC
InChIInChI=1S/C8H16N2O2/c1-5-11-9-7(3)8(4)10-12-6-2/h5-6H2,1-4H3/b9-7+,10-8+
InChIKeyCSSPRZHZLVTYET-FIFLTTCUSA-N
MW172.23 g/mol
LogP1.81
Rot. Bonds5

About 2-N,3-N-diethoxybutane-2,3-diimine

2-N,3-N-diethoxybutane-2,3-diimine (PubChem CID 20677078) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-N,3-N-diethoxybutane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-diethoxybutane-2,3-diimine
PubChem CID20677078
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-N,3-N-diethoxybutane-2,3-diimine
SMILESCCO/N=C(C)/C(C)=N/OCC
InChIInChI=1S/C8H16N2O2/c1-5-11-9-7(3)8(4)10-12-6-2/h5-6H2,1-4H3/b9-7+,10-8+
InChIKeyCSSPRZHZLVTYET-FIFLTTCUSA-N
XLogP1.81
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-diethoxybutane-2,3-diimine?
The IUPAC name of 2-N,3-N-diethoxybutane-2,3-diimine (CID 20677078) is 2-N,3-N-diethoxybutane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-diethoxybutane-2,3-diimine?
The canonical SMILES for 2-N,3-N-diethoxybutane-2,3-diimine is CCO/N=C(C)/C(C)=N/OCC.
What is the InChIKey of 2-N,3-N-diethoxybutane-2,3-diimine?
The InChIKey is CSSPRZHZLVTYET-FIFLTTCUSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5-11-9-7(3)8(4)10-12-6-2/h5-6H2,1-4H3/b9-7+,10-8+.
What are the key properties of 2-N,3-N-diethoxybutane-2,3-diimine?
2-N,3-N-diethoxybutane-2,3-diimine has a molecular weight of 172.23 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-diethoxybutane-2,3-diimine is sourced from PubChem (CID 20677078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).