1-diazo-3-methylbutane

C5H10N2 — CID 15207453

IUPAC1-diazo-3-methylbutane
SMILESCC(C)CC=[N+]=[N-]
InChIInChI=1S/C5H10N2/c1-5(2)3-4-7-6/h4-5H,3H2,1-2H3
InChIKeyXOGWKUIPSCQAOU-UHFFFAOYSA-N
MW98.15 g/mol
LogP1.33
Rot. Bonds2

About 1-diazo-3-methylbutane

1-diazo-3-methylbutane (PubChem CID 15207453) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is 1-diazo-3-methylbutane.

Molecular Properties

Compound Name1-diazo-3-methylbutane
PubChem CID15207453
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Name1-diazo-3-methylbutane
SMILESCC(C)CC=[N+]=[N-]
InChIInChI=1S/C5H10N2/c1-5(2)3-4-7-6/h4-5H,3H2,1-2H3
InChIKeyXOGWKUIPSCQAOU-UHFFFAOYSA-N
XLogP1.33
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-diazo-3-methylbutane?
The IUPAC name of 1-diazo-3-methylbutane (CID 15207453) is 1-diazo-3-methylbutane.
What is the SMILES notation for 1-diazo-3-methylbutane?
The canonical SMILES for 1-diazo-3-methylbutane is CC(C)CC=[N+]=[N-].
What is the InChIKey of 1-diazo-3-methylbutane?
The InChIKey is XOGWKUIPSCQAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2/c1-5(2)3-4-7-6/h4-5H,3H2,1-2H3.
What are the key properties of 1-diazo-3-methylbutane?
1-diazo-3-methylbutane has a molecular weight of 98.15 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-methylbutane is sourced from PubChem (CID 15207453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).