butane-2,3-diimine

C4H8N2 — CID 15776164

IUPACbutane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/[H]
InChIInChI=1S/C4H8N2/c1-3(5)4(2)6/h5-6H,1-2H3/b5-3+,6-4+
InChIKeyQHTBEPXLLPUTBL-GGWOSOGESA-N
MW84.12 g/mol
LogP1.07
Rot. Bonds1

About butane-2,3-diimine

butane-2,3-diimine (PubChem CID 15776164) has the molecular formula C4H8N2 and a molecular weight of 84.12 g/mol. Its IUPAC name is butane-2,3-diimine.

Molecular Properties

Compound Namebutane-2,3-diimine
PubChem CID15776164
Molecular FormulaC4H8N2
Molecular Weight84.12 g/mol
Exact Mass84.07
IUPAC Namebutane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/[H]
InChIInChI=1S/C4H8N2/c1-3(5)4(2)6/h5-6H,1-2H3/b5-3+,6-4+
InChIKeyQHTBEPXLLPUTBL-GGWOSOGESA-N
XLogP1.07
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 butane-2,3-diimine?
The IUPAC name of butane-2,3-diimine (CID 15776164) is butane-2,3-diimine.
What is the SMILES notation for butane-2,3-diimine?
The canonical SMILES for butane-2,3-diimine is [H]/N=C(C)/C(C)=N/[H].
What is the InChIKey of butane-2,3-diimine?
The InChIKey is QHTBEPXLLPUTBL-GGWOSOGESA-N. The full InChI is InChI=1S/C4H8N2/c1-3(5)4(2)6/h5-6H,1-2H3/b5-3+,6-4+.
What are the key properties of butane-2,3-diimine?
butane-2,3-diimine has a molecular weight of 84.12 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-diimine is sourced from PubChem (CID 15776164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).