Methyl N-but-3-en-2-ylidenecarbamimidate

C₆H₁₀N₂O — CID 123463086

About Methyl N-but-3-en-2-ylidenecarbamimidate

Methyl N-but-3-en-2-ylidenecarbamimidate (PubChem CID 123463086) has the molecular formula C₆H₁₀N₂O and a molecular weight of 126.16 g/mol. Its IUPAC name is methyl N-but-3-en-2-ylidenecarbamimidate.

Molecular Properties

• Compound Name: Methyl N-but-3-en-2-ylidenecarbamimidate
• PubChem CID: 123463086
• Molecular Formula: C₆H₁₀N₂O
• Molecular Weight: 126.16 g/mol
• Exact Mass: 126.08
• IUPAC Name: methyl N-but-3-en-2-ylidenecarbamimidate
• SMILES: [H]/N=C(/N=C(C)C=C)OC
• InChI: InChI=1S/C6H10N2O/c1-4-5(2)8-6(7)9-3/h4,7H,1H2,2-3H3/b7-6-,8-5?
• InChIKey: FJVRJPIBEXECNR-NOOPGXFHSA-N
• XLogP: 1.21
• TPSA: 45.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	126.16
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl N-but-3-en-2-ylidenecarbamimidate?

The IUPAC name of Methyl N-but-3-en-2-ylidenecarbamimidate (CID 123463086) is methyl N-but-3-en-2-ylidenecarbamimidate.

What is the SMILES notation for Methyl N-but-3-en-2-ylidenecarbamimidate?

The canonical SMILES for Methyl N-but-3-en-2-ylidenecarbamimidate is [H]/N=C(/N=C(C)C=C)OC.

What is the InChIKey of Methyl N-but-3-en-2-ylidenecarbamimidate?

The InChIKey is FJVRJPIBEXECNR-NOOPGXFHSA-N. The full InChI is InChI=1S/C6H10N2O/c1-4-5(2)8-6(7)9-3/h4,7H,1H2,2-3H3/b7-6-,8-5?.

What are the key properties of Methyl N-but-3-en-2-ylidenecarbamimidate?

Methyl N-but-3-en-2-ylidenecarbamimidate has a molecular weight of 126.16 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-but-3-en-2-ylidenecarbamimidate is sourced from PubChem (CID 123463086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123463086 — identifiers, structure, computed properties (public domain)

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