N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide

C7H11N3 — CID 123943743

IUPACN-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide
SMILESC=CC(=C)NC=NCN=C
InChIInChI=1S/C7H11N3/c1-4-7(2)10-6-9-5-8-3/h4,6H,1-3,5H2,(H,9,10)
InChIKeyFRJVGBMVNNFMEO-UHFFFAOYSA-N
MW137.19 g/mol
LogP0.96
Rot. Bonds5

About N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide

N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide (PubChem CID 123943743) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide
PubChem CID123943743
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC NameN-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide
SMILESC=CC(=C)NC=NCN=C
InChIInChI=1S/C7H11N3/c1-4-7(2)10-6-9-5-8-3/h4,6H,1-3,5H2,(H,9,10)
InChIKeyFRJVGBMVNNFMEO-UHFFFAOYSA-N
XLogP0.96
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[(methylideneamino)methyl]methanimidamide?
The IUPAC name of N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide (CID 123943743) is N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide?
The canonical SMILES for N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide is C=CC(=C)NC=NCN=C.
What is the InChIKey of N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide?
The InChIKey is FRJVGBMVNNFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-4-7(2)10-6-9-5-8-3/h4,6H,1-3,5H2,(H,9,10).
What are the key properties of N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide?
N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide has a molecular weight of 137.19 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N'-[(methylideneamino)methyl]methanimidamide is sourced from PubChem (CID 123943743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).