(E)-N'-methanimidoyl-2-methylbut-2-enimidamide

C6H11N3 — CID 118973156

IUPAC(E)-N'-methanimidoyl-2-methylbut-2-enimidamide
SMILES[H]/N=C/N=C(N)/C(C)=C/C
InChIInChI=1S/C6H11N3/c1-3-5(2)6(8)9-4-7/h3-4H,1-2H3,(H3,7,8,9)/b5-3+
InChIKeyBERGKKWPALUBMC-HWKANZROSA-N
MW125.17 g/mol
LogP0.92
Rot. Bonds2

About (E)-N'-methanimidoyl-2-methylbut-2-enimidamide

(E)-N'-methanimidoyl-2-methylbut-2-enimidamide (PubChem CID 118973156) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-N'-methanimidoyl-2-methylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-methanimidoyl-2-methylbut-2-enimidamide
PubChem CID118973156
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name(E)-N'-methanimidoyl-2-methylbut-2-enimidamide
SMILES[H]/N=C/N=C(N)/C(C)=C/C
InChIInChI=1S/C6H11N3/c1-3-5(2)6(8)9-4-7/h3-4H,1-2H3,(H3,7,8,9)/b5-3+
InChIKeyBERGKKWPALUBMC-HWKANZROSA-N
XLogP0.92
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-methanimidoyl-2-methylbut-2-enimidamide?
The IUPAC name of (E)-N'-methanimidoyl-2-methylbut-2-enimidamide (CID 118973156) is (E)-N'-methanimidoyl-2-methylbut-2-enimidamide.
What is the SMILES notation for (E)-N'-methanimidoyl-2-methylbut-2-enimidamide?
The canonical SMILES for (E)-N'-methanimidoyl-2-methylbut-2-enimidamide is [H]/N=C/N=C(N)/C(C)=C/C.
What is the InChIKey of (E)-N'-methanimidoyl-2-methylbut-2-enimidamide?
The InChIKey is BERGKKWPALUBMC-HWKANZROSA-N. The full InChI is InChI=1S/C6H11N3/c1-3-5(2)6(8)9-4-7/h3-4H,1-2H3,(H3,7,8,9)/b5-3+.
What are the key properties of (E)-N'-methanimidoyl-2-methylbut-2-enimidamide?
(E)-N'-methanimidoyl-2-methylbut-2-enimidamide has a molecular weight of 125.17 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-methanimidoyl-2-methylbut-2-enimidamide is sourced from PubChem (CID 118973156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).