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

C12H13F2N3O2 — CID 115509777

IUPAC5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1c(F)cc(F)cc1N1CC2CNCC2C1
InChIInChI=1S/C12H13F2N3O2/c13-9-1-10(14)12(17(18)19)11(2-9)16-5-7-3-15-4-8(7)6-16/h1-2,7-8,15H,3-6H2
InChIKeyCTEQIHXBJHQWIW-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.53
Rot. Bonds2

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

5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 115509777) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID115509777
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1c(F)cc(F)cc1N1CC2CNCC2C1
InChIInChI=1S/C12H13F2N3O2/c13-9-1-10(14)12(17(18)19)11(2-9)16-5-7-3-15-4-8(7)6-16/h1-2,7-8,15H,3-6H2
InChIKeyCTEQIHXBJHQWIW-UHFFFAOYSA-N
XLogP1.53
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.53
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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Related Compounds

1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
5-(5-chloro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471898
2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
CID 115509749
1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-4-yl]ethanamine
CID 115509733
1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide
CID 115509763
1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
CID 115509750
5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212613
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120660892

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 115509777) is 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=[N+]([O-])c1c(F)cc(F)cc1N1CC2CNCC2C1.
What is the InChIKey of 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CTEQIHXBJHQWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-9-1-10(14)12(17(18)19)11(2-9)16-5-7-3-15-4-8(7)6-16/h1-2,7-8,15H,3-6H2.
What are the key properties of 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 269.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 115509777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).