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

C16H23N3O2 — CID 66242957

IUPAC4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-16(2)14-10-17-9-13(14)11-18(16)8-7-12-5-3-4-6-15(12)19(20)21/h3-6,13-14,17H,7-11H2,1-2H3
InChIKeyFWZSNNPDCZNTGX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.07
Rot. Bonds4

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

4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66242957) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66242957
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-16(2)14-10-17-9-13(14)11-18(16)8-7-12-5-3-4-6-15(12)19(20)21/h3-6,13-14,17H,7-11H2,1-2H3
InChIKeyFWZSNNPDCZNTGX-UHFFFAOYSA-N
XLogP2.07
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66242957) is 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is FWZSNNPDCZNTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2)14-10-17-9-13(14)11-18(16)8-7-12-5-3-4-6-15(12)19(20)21/h3-6,13-14,17H,7-11H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 289.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66242957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).