5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C7H12NO- — CID 76646709

IUPAC5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILES[CH2-]N1CC2COCC2C1
InChIInChI=1S/C7H12NO/c1-8-2-6-4-9-5-7(6)3-8/h6-7H,1-5H2/q-1
InChIKeyPXTSMHGWTHBUOK-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.36
Rot. Bonds

About 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 76646709) has the molecular formula C7H12NO- and a molecular weight of 126.18 g/mol. Its IUPAC name is 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID76646709
Molecular FormulaC7H12NO-
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILES[CH2-]N1CC2COCC2C1
InChIInChI=1S/C7H12NO/c1-8-2-6-4-9-5-7(6)3-8/h6-7H,1-5H2/q-1
InChIKeyPXTSMHGWTHBUOK-UHFFFAOYSA-N
XLogP0.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 76646709) is 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is [CH2-]N1CC2COCC2C1.
What is the InChIKey of 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is PXTSMHGWTHBUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO/c1-8-2-6-4-9-5-7(6)3-8/h6-7H,1-5H2/q-1.
What are the key properties of 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 126.18 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanidyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 76646709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).