4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H19N3O2 — CID 66244649

IUPAC4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O2/c1-14(2)13-8-15-7-10(13)9-16(14)11-3-5-12(6-4-11)17(18)19/h3-6,10,13,15H,7-9H2,1-2H3
InChIKeyINFHQIOXIOJYRD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.03
Rot. Bonds2

About 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66244649) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66244649
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O2/c1-14(2)13-8-15-7-10(13)9-16(14)11-3-5-12(6-4-11)17(18)19/h3-6,10,13,15H,7-9H2,1-2H3
InChIKeyINFHQIOXIOJYRD-UHFFFAOYSA-N
XLogP2.03
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.03
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 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[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 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66244649) is 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is INFHQIOXIOJYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2)13-8-15-7-10(13)9-16(14)11-3-5-12(6-4-11)17(18)19/h3-6,10,13,15H,7-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 261.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66244649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).