N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide

C8H12N2 — CID 134470712

IUPACN'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(C=C)/N=C(\C)N
InChIInChI=1S/C8H12N2/c1-4-6-8(5-2)10-7(3)9/h4-6H,1-2H2,3H3,(H2,9,10)/b8-6+
InChIKeyCMDBVXCXYXTSBZ-SOFGYWHQSA-N
MW136.20 g/mol
LogP1.62
Rot. Bonds3

About N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide

N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide (PubChem CID 134470712) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide
PubChem CID134470712
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC NameN'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(C=C)/N=C(\C)N
InChIInChI=1S/C8H12N2/c1-4-6-8(5-2)10-7(3)9/h4-6H,1-2H2,3H3,(H2,9,10)/b8-6+
InChIKeyCMDBVXCXYXTSBZ-SOFGYWHQSA-N
XLogP1.62
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.62
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'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
The IUPAC name of N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide (CID 134470712) is N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide.
What is the SMILES notation for N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
The canonical SMILES for N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide is C=C/C=C(C=C)/N=C(\C)N.
What is the InChIKey of N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
The InChIKey is CMDBVXCXYXTSBZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-6-8(5-2)10-7(3)9/h4-6H,1-2H2,3H3,(H2,9,10)/b8-6+.
What are the key properties of N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide?
N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide has a molecular weight of 136.20 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide is sourced from PubChem (CID 134470712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).