N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide

C6H8N2O — CID 142341581

IUPACN'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide
SMILESC=C/C(C=O)=N\C=N\C
InChIInChI=1S/C6H8N2O/c1-3-6(4-9)8-5-7-2/h3-5H,1H2,2H3/b7-5+,8-6+
InChIKeyIQGCYRAAPOVJJZ-KQQUZDAGSA-N
MW124.14 g/mol
LogP0.47
Rot. Bonds3

About N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide

N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide (PubChem CID 142341581) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide.

Molecular Properties

Compound NameN'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide
PubChem CID142341581
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC NameN'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide
SMILESC=C/C(C=O)=N\C=N\C
InChIInChI=1S/C6H8N2O/c1-3-6(4-9)8-5-7-2/h3-5H,1H2,2H3/b7-5+,8-6+
InChIKeyIQGCYRAAPOVJJZ-KQQUZDAGSA-N
XLogP0.47
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide?
The IUPAC name of N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide (CID 142341581) is N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide.
What is the SMILES notation for N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide?
The canonical SMILES for N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide is C=C/C(C=O)=N\C=N\C.
What is the InChIKey of N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide?
The InChIKey is IQGCYRAAPOVJJZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-6(4-9)8-5-7-2/h3-5H,1H2,2H3/b7-5+,8-6+.
What are the key properties of N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide?
N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide has a molecular weight of 124.14 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(1-oxobut-3-en-2-ylidene)methanimidamide is sourced from PubChem (CID 142341581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).