3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene

C7H9N5 — CID 10261409

IUPAC3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILESC[n+]1ccn(Cc2nnc[n-]2)c1
InChIInChI=1S/C7H9N5/c1-11-2-3-12(6-11)4-7-8-5-9-10-7/h2-3,5-6H,4H2,1H3
InChIKeyARYRCVNWBNMIKL-UHFFFAOYSA-N
MW163.18 g/mol
LogP-0.89
Rot. Bonds2

About 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene

3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene (PubChem CID 10261409) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene.

Molecular Properties

Compound Name3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene
PubChem CID10261409
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILESC[n+]1ccn(Cc2nnc[n-]2)c1
InChIInChI=1S/C7H9N5/c1-11-2-3-12(6-11)4-7-8-5-9-10-7/h2-3,5-6H,4H2,1H3
InChIKeyARYRCVNWBNMIKL-UHFFFAOYSA-N
XLogP-0.89
TPSA48.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The IUPAC name of 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene (CID 10261409) is 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene.
What is the SMILES notation for 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The canonical SMILES for 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene is C[n+]1ccn(Cc2nnc[n-]2)c1.
What is the InChIKey of 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The InChIKey is ARYRCVNWBNMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c1-11-2-3-12(6-11)4-7-8-5-9-10-7/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene has a molecular weight of 163.18 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene is sourced from PubChem (CID 10261409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).