3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium

C7H11N2+ — CID 59731741

IUPAC3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium
SMILESC[n+]1c[nH]c2c1CCC2
InChIInChI=1S/C7H10N2/c1-9-5-8-6-3-2-4-7(6)9/h5H,2-4H2,1H3/p+1
InChIKeyBLUUHKFIOWPMKS-UHFFFAOYSA-O
MW123.18 g/mol
LogP0.33
Rot. Bonds

About 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium

3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium (PubChem CID 59731741) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium
PubChem CID59731741
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium
SMILESC[n+]1c[nH]c2c1CCC2
InChIInChI=1S/C7H10N2/c1-9-5-8-6-3-2-4-7(6)9/h5H,2-4H2,1H3/p+1
InChIKeyBLUUHKFIOWPMKS-UHFFFAOYSA-O
XLogP0.33
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
The IUPAC name of 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium (CID 59731741) is 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium.
What is the SMILES notation for 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
The canonical SMILES for 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium is C[n+]1c[nH]c2c1CCC2.
What is the InChIKey of 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
The InChIKey is BLUUHKFIOWPMKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2/c1-9-5-8-6-3-2-4-7(6)9/h5H,2-4H2,1H3/p+1.
What are the key properties of 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium has a molecular weight of 123.18 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium is sourced from PubChem (CID 59731741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).