4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H20N4O2 — CID 66279845

IUPAC4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2/c1-3-12-11-7-15-6-10(11)8-17(12)14-13(18(19)20)4-9(2)5-16-14/h4-5,10-12,15H,3,6-8H2,1-2H3
InChIKeySSAUBRDUFJHDAA-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.73
Rot. Bonds3

About 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66279845) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66279845
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1c1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2/c1-3-12-11-7-15-6-10(11)8-17(12)14-13(18(19)20)4-9(2)5-16-14/h4-5,10-12,15H,3,6-8H2,1-2H3
InChIKeySSAUBRDUFJHDAA-UHFFFAOYSA-N
XLogP1.73
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66279845) is 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1c1ncc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SSAUBRDUFJHDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-12-11-7-15-6-10(11)8-17(12)14-13(18(19)20)4-9(2)5-16-14/h4-5,10-12,15H,3,6-8H2,1-2H3.
What are the key properties of 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 276.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66279845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).