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

C15H21N3O2 — CID 66210696

IUPAC4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1CC2CNCC2C1C
InChIInChI=1S/C15H21N3O2/c1-10(12-3-5-14(6-4-12)18(19)20)17-9-13-7-16-8-15(13)11(17)2/h3-6,10-11,13,15-16H,7-9H2,1-2H3
InChIKeyFBGLVCDCYAMBAH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.20
Rot. Bonds3

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

4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210696) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210696
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1CC2CNCC2C1C
InChIInChI=1S/C15H21N3O2/c1-10(12-3-5-14(6-4-12)18(19)20)17-9-13-7-16-8-15(13)11(17)2/h3-6,10-11,13,15-16H,7-9H2,1-2H3
InChIKeyFBGLVCDCYAMBAH-UHFFFAOYSA-N
XLogP2.20
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[1-(4-nitrophenyl)ethyl]-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-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210696) is 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(c1ccc([N+](=O)[O-])cc1)N1CC2CNCC2C1C.
What is the InChIKey of 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is FBGLVCDCYAMBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(12-3-5-14(6-4-12)18(19)20)17-9-13-7-16-8-15(13)11(17)2/h3-6,10-11,13,15-16H,7-9H2,1-2H3.
What are the key properties of 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 275.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-(4-nitrophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).