N-buta-1,3-dien-2-yl-N'-methylethanimidamide

C7H12N2 — CID 146490179

IUPACN-buta-1,3-dien-2-yl-N'-methylethanimidamide
SMILESC=CC(=C)N/C(C)=N/C
InChIInChI=1S/C7H12N2/c1-5-6(2)9-7(3)8-4/h5H,1-2H2,3-4H3,(H,8,9)
InChIKeyIMYKBWZPWQLTKD-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.32
Rot. Bonds2

About N-buta-1,3-dien-2-yl-N'-methylethanimidamide

N-buta-1,3-dien-2-yl-N'-methylethanimidamide (PubChem CID 146490179) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N'-methylethanimidamide.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N'-methylethanimidamide
PubChem CID146490179
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC NameN-buta-1,3-dien-2-yl-N'-methylethanimidamide
SMILESC=CC(=C)N/C(C)=N/C
InChIInChI=1S/C7H12N2/c1-5-6(2)9-7(3)8-4/h5H,1-2H2,3-4H3,(H,8,9)
InChIKeyIMYKBWZPWQLTKD-UHFFFAOYSA-N
XLogP1.32
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N'-methylethanimidamide?
The IUPAC name of N-buta-1,3-dien-2-yl-N'-methylethanimidamide (CID 146490179) is N-buta-1,3-dien-2-yl-N'-methylethanimidamide.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N'-methylethanimidamide?
The canonical SMILES for N-buta-1,3-dien-2-yl-N'-methylethanimidamide is C=CC(=C)N/C(C)=N/C.
What is the InChIKey of N-buta-1,3-dien-2-yl-N'-methylethanimidamide?
The InChIKey is IMYKBWZPWQLTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-5-6(2)9-7(3)8-4/h5H,1-2H2,3-4H3,(H,8,9).
What are the key properties of N-buta-1,3-dien-2-yl-N'-methylethanimidamide?
N-buta-1,3-dien-2-yl-N'-methylethanimidamide has a molecular weight of 124.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N'-methylethanimidamide is sourced from PubChem (CID 146490179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).