1-diazo-3-methylurea

C2H4N4O — CID 58247683

IUPAC1-diazo-3-methylurea
SMILESCNC(=O)N=[N+]=[N-]
InChIInChI=1S/C2H4N4O/c1-4-2(7)5-6-3/h1H3,(H,4,7)
InChIKeyLTALUESYDXFPNL-UHFFFAOYSA-N
MW100.08 g/mol
LogP0.64
Rot. Bonds

About 1-diazo-3-methylurea

1-diazo-3-methylurea (PubChem CID 58247683) has the molecular formula C2H4N4O and a molecular weight of 100.08 g/mol. Its IUPAC name is 1-diazo-3-methylurea.

Molecular Properties

Compound Name1-diazo-3-methylurea
PubChem CID58247683
Molecular FormulaC2H4N4O
Molecular Weight100.08 g/mol
Exact Mass100.04
IUPAC Name1-diazo-3-methylurea
SMILESCNC(=O)N=[N+]=[N-]
InChIInChI=1S/C2H4N4O/c1-4-2(7)5-6-3/h1H3,(H,4,7)
InChIKeyLTALUESYDXFPNL-UHFFFAOYSA-N
XLogP0.64
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-methylurea?
The IUPAC name of 1-diazo-3-methylurea (CID 58247683) is 1-diazo-3-methylurea.
What is the SMILES notation for 1-diazo-3-methylurea?
The canonical SMILES for 1-diazo-3-methylurea is CNC(=O)N=[N+]=[N-].
What is the InChIKey of 1-diazo-3-methylurea?
The InChIKey is LTALUESYDXFPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N4O/c1-4-2(7)5-6-3/h1H3,(H,4,7).
What are the key properties of 1-diazo-3-methylurea?
1-diazo-3-methylurea has a molecular weight of 100.08 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-methylurea is sourced from PubChem (CID 58247683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).