2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine

C9H16IN5 — CID 163619572

IUPAC2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine
SMILESNC(N)=NC(N)NCC1=CC(I)CC=C1
InChIInChI=1S/C9H16IN5/c10-7-3-1-2-6(4-7)5-14-9(13)15-8(11)12/h1-2,4,7,9,14H,3,5,13H2,(H4,11,12,15)
InChIKeyHMYHXIMAHBKUJE-UHFFFAOYSA-N
MW321.17 g/mol
LogP-0.22
Rot. Bonds4

About 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine

2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine (PubChem CID 163619572) has the molecular formula C9H16IN5 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine.

Molecular Properties

Compound Name2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine
PubChem CID163619572
Molecular FormulaC9H16IN5
Molecular Weight321.17 g/mol
Exact Mass321.05
IUPAC Name2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine
SMILESNC(N)=NC(N)NCC1=CC(I)CC=C1
InChIInChI=1S/C9H16IN5/c10-7-3-1-2-6(4-7)5-14-9(13)15-8(11)12/h1-2,4,7,9,14H,3,5,13H2,(H4,11,12,15)
InChIKeyHMYHXIMAHBKUJE-UHFFFAOYSA-N
XLogP-0.22
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylimino-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 143503835
1-(Diaminomethylidene)-2-methyl-3-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]guanidine
CID 165091863

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine?
The IUPAC name of 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine (CID 163619572) is 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine.
What is the SMILES notation for 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine?
The canonical SMILES for 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine is NC(N)=NC(N)NCC1=CC(I)CC=C1.
What is the InChIKey of 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine?
The InChIKey is HMYHXIMAHBKUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16IN5/c10-7-3-1-2-6(4-7)5-14-9(13)15-8(11)12/h1-2,4,7,9,14H,3,5,13H2,(H4,11,12,15).
What are the key properties of 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine?
2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine has a molecular weight of 321.17 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]methyl]guanidine is sourced from PubChem (CID 163619572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).