ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine

C12H26N2 — CID 170764684

IUPACethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine
SMILESCC.CC.CN1CCC2=C(CNC2)C1
InChIInChI=1S/C8H14N2.2C2H6/c1-10-3-2-7-4-9-5-8(7)6-10;2*1-2/h9H,2-6H2,1H3;2*1-2H3
InChIKeyABYFFCBHMHBJRQ-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.27
Rot. Bonds

About ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine

ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine (PubChem CID 170764684) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Nameethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine
PubChem CID170764684
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Nameethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine
SMILESCC.CC.CN1CCC2=C(CNC2)C1
InChIInChI=1S/C8H14N2.2C2H6/c1-10-3-2-7-4-9-5-8(7)6-10;2*1-2/h9H,2-6H2,1H3;2*1-2H3
InChIKeyABYFFCBHMHBJRQ-UHFFFAOYSA-N
XLogP2.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The IUPAC name of ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine (CID 170764684) is ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine is CC.CC.CN1CCC2=C(CNC2)C1.
What is the InChIKey of ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The InChIKey is ABYFFCBHMHBJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.2C2H6/c1-10-3-2-7-4-9-5-8(7)6-10;2*1-2/h9H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine has a molecular weight of 198.35 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 170764684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).