2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine

C8H13N3 — CID 143861779

IUPAC2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine
SMILESC=CC(=C\CC)/N=C(/N)N=C
InChIInChI=1S/C8H13N3/c1-4-6-7(5-2)11-8(9)10-3/h5-6H,2-4H2,1H3,(H2,9,11)/b7-6+
InChIKeyYUEUIYSDTFPGNL-VOTSOKGWSA-N
MW151.21 g/mol
LogP1.48
Rot. Bonds3

About 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine

2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine (PubChem CID 143861779) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine
PubChem CID143861779
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine
SMILESC=CC(=C\CC)/N=C(/N)N=C
InChIInChI=1S/C8H13N3/c1-4-6-7(5-2)11-8(9)10-3/h5-6H,2-4H2,1H3,(H2,9,11)/b7-6+
InChIKeyYUEUIYSDTFPGNL-VOTSOKGWSA-N
XLogP1.48
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.48
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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Related Compounds

N'-[(3Z,5Z)-8,8-difluoroocta-1,3,5-trien-3-yl]methanimidamide
CID 164558249
1-(Diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium
CID 59107797
N'-[(2E,4Z)-3-ethenylhepta-2,4-dien-2-yl]methanimidamide
CID 88262945
2-(4-Aminohepta-3,5-dienyl)guanidine;dihydrochloride
CID 88665234
N'-[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl]methanimidamide
CID 88885628
N'-[(2Z)-4-methylpenta-2,4-dien-2-yl]methanimidamide
CID 88940713
N'-[(E)-hex-3-en-3-yl]methanimidamide
CID 89423506
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
CID 118926536
N'-[(Z)-pent-2-en-3-yl]methanimidamide
CID 121462325
2-(4-Methylcyclohexa-1,5-dien-1-yl)guanidine
CID 123347365
N'-[(Z)-pent-2-en-2-yl]methanimidamide
CID 123377787
N-octa-2,4,7-trien-3-ylmethanimine
CID 123473345

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine?
The IUPAC name of 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine (CID 143861779) is 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine.
What is the SMILES notation for 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine?
The canonical SMILES for 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine is C=CC(=C\CC)/N=C(/N)N=C.
What is the InChIKey of 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine?
The InChIKey is YUEUIYSDTFPGNL-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13N3/c1-4-6-7(5-2)11-8(9)10-3/h5-6H,2-4H2,1H3,(H2,9,11)/b7-6+.
What are the key properties of 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine?
2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine has a molecular weight of 151.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine is sourced from PubChem (CID 143861779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).