5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium

C8H12N2 — CID 58124011

IUPAC5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium
SMILES[CH2-][NH+]1CCC2=C(CC=N2)C1
InChIInChI=1S/C8H12N2/c1-10-5-3-8-7(6-10)2-4-9-8/h4,10H,1-3,5-6H2
InChIKeyONEJOUYSQZKHKV-UHFFFAOYSA-N
MW136.20 g/mol
LogP-0.20
Rot. Bonds

About 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium

5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium (PubChem CID 58124011) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium.

Molecular Properties

Compound Name5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium
PubChem CID58124011
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium
SMILES[CH2-][NH+]1CCC2=C(CC=N2)C1
InChIInChI=1S/C8H12N2/c1-10-5-3-8-7(6-10)2-4-9-8/h4,10H,1-3,5-6H2
InChIKeyONEJOUYSQZKHKV-UHFFFAOYSA-N
XLogP-0.20
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6,7,8-Hexahydropyrrolo[2,3-d]azepine
CID 58117527
5-Methyl-3,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 58223136
3,4,5,6,7,8-Hexahydro-1,6-naphthyridine
CID 68747089
4,5,6,7-tetrahydro-3H-pyrrolo[2,3-c]pyridine
CID 122434811
2-methyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-ium
CID 123319751
2,3,6,7-tetrahydro-1H-pyrrolo[3,2-b]pyridine
CID 163427066
3,4,5,6,7,8-Hexahydro-1,6-naphthyridin-1-ium
CID 173071567
5-Methanidyl-3,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 58124012
4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridine
CID 157052418
4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine
CID 157084128

Frequently Asked Questions

What is the IUPAC name of 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium?
The IUPAC name of 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium (CID 58124011) is 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium.
What is the SMILES notation for 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium?
The canonical SMILES for 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium is [CH2-][NH+]1CCC2=C(CC=N2)C1.
What is the InChIKey of 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium?
The InChIKey is ONEJOUYSQZKHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-10-5-3-8-7(6-10)2-4-9-8/h4,10H,1-3,5-6H2.
What are the key properties of 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium?
5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium has a molecular weight of 136.20 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanidyl-4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridin-5-ium is sourced from PubChem (CID 58124011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).