1,1,2-tris(oxiran-2-ylmethyl)guanidine

C10H17N3O3 — CID 175551525

IUPAC1,1,2-tris(oxiran-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CO1)N(CC1CO1)CC1CO1
InChIInChI=1S/C10H17N3O3/c11-10(12-1-7-4-14-7)13(2-8-5-15-8)3-9-6-16-9/h7-9H,1-6H2,(H2,11,12)
InChIKeyMNISIARTDKWFDK-UHFFFAOYSA-N
MW227.26 g/mol
LogP-1.20
Rot. Bonds6

About 1,1,2-tris(oxiran-2-ylmethyl)guanidine

1,1,2-tris(oxiran-2-ylmethyl)guanidine (PubChem CID 175551525) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1,1,2-tris(oxiran-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1,1,2-tris(oxiran-2-ylmethyl)guanidine
PubChem CID175551525
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name1,1,2-tris(oxiran-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CO1)N(CC1CO1)CC1CO1
InChIInChI=1S/C10H17N3O3/c11-10(12-1-7-4-14-7)13(2-8-5-15-8)3-9-6-16-9/h7-9H,1-6H2,(H2,11,12)
InChIKeyMNISIARTDKWFDK-UHFFFAOYSA-N
XLogP-1.20
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3-Tetrakis(oxiran-2-ylmethyl)guanidine
CID 54239187
1,3-Bis(oxiran-2-ylmethyl)-2,4-dihydro-1,3,5-triazine
CID 154384722
1,1,2-Tris(oxiran-2-ylmethyl)guanidine;hydrochloride
CID 175551524
1-(2-Methoxyethyl)-1-(3-methoxypropyl)-2-methylguanidine
CID 62360805
2-Ethyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine
CID 62362134
1-(2-Methoxyethyl)-1-(3-methoxypropyl)-2-propylguanidine
CID 62362347

Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(oxiran-2-ylmethyl)guanidine?
The IUPAC name of 1,1,2-tris(oxiran-2-ylmethyl)guanidine (CID 175551525) is 1,1,2-tris(oxiran-2-ylmethyl)guanidine.
What is the SMILES notation for 1,1,2-tris(oxiran-2-ylmethyl)guanidine?
The canonical SMILES for 1,1,2-tris(oxiran-2-ylmethyl)guanidine is N/C(=N\CC1CO1)N(CC1CO1)CC1CO1.
What is the InChIKey of 1,1,2-tris(oxiran-2-ylmethyl)guanidine?
The InChIKey is MNISIARTDKWFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c11-10(12-1-7-4-14-7)13(2-8-5-15-8)3-9-6-16-9/h7-9H,1-6H2,(H2,11,12).
What are the key properties of 1,1,2-tris(oxiran-2-ylmethyl)guanidine?
1,1,2-tris(oxiran-2-ylmethyl)guanidine has a molecular weight of 227.26 g/mol, XLogP of -1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(oxiran-2-ylmethyl)guanidine is sourced from PubChem (CID 175551525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).