5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline

C12H16N4O2 — CID 114042508

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
SMILESNc1cc(N2C[C@H]3CNC[C@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2/c13-11-3-10(1-2-12(11)16(17)18)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7,13H2/t8-,9+
InChIKeyUBEDOXRJKVLNKK-DTORHVGOSA-N
MW248.29 g/mol
LogP0.83
Rot. Bonds2

About 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline (PubChem CID 114042508) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline.

Molecular Properties

Compound Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
PubChem CID114042508
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
SMILESNc1cc(N2C[C@H]3CNC[C@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2/c13-11-3-10(1-2-12(11)16(17)18)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7,13H2/t8-,9+
InChIKeyUBEDOXRJKVLNKK-DTORHVGOSA-N
XLogP0.83
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
5-(5-chloro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471898
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212613
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
CID 58624800

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline?
The IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline (CID 114042508) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline.
What is the SMILES notation for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline?
The canonical SMILES for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline is Nc1cc(N2C[C@H]3CNC[C@H]3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline?
The InChIKey is UBEDOXRJKVLNKK-DTORHVGOSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-11-3-10(1-2-12(11)16(17)18)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7,13H2/t8-,9+.
What are the key properties of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline has a molecular weight of 248.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline is sourced from PubChem (CID 114042508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).