1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C10H18N2O2 — CID 67943590

IUPAC1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC1CCN2CCC(C)C12C[N+](=O)[O-]
InChIInChI=1S/C10H18N2O2/c1-8-3-5-11-6-4-9(2)10(8,11)7-12(13)14/h8-9H,3-7H2,1-2H3
InChIKeyYGFHJGYAPPKPHY-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.38
Rot. Bonds2

About 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine

1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 67943590) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID67943590
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC1CCN2CCC(C)C12C[N+](=O)[O-]
InChIInChI=1S/C10H18N2O2/c1-8-3-5-11-6-4-9(2)10(8,11)7-12(13)14/h8-9H,3-7H2,1-2H3
InChIKeyYGFHJGYAPPKPHY-UHFFFAOYSA-N
XLogP1.38
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 67943590) is 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC1CCN2CCC(C)C12C[N+](=O)[O-].
What is the InChIKey of 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is YGFHJGYAPPKPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8-3-5-11-6-4-9(2)10(8,11)7-12(13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 198.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 67943590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).