1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole

C18H27N5O2 — CID 69377874

IUPAC1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
SMILESC1CC2NCCC2N1.O=[N+]([O-])c1ccc(N2CCC3NCCC32)cc1
InChIInChI=1S/C12H15N3O2.C6H12N2/c16-15(17)10-3-1-9(2-4-10)14-8-6-11-12(14)5-7-13-11;1-3-7-6-2-4-8-5(1)6/h1-4,11-13H,5-8H2;5-8H,1-4H2
InChIKeyQSZSCBOIPCBKDF-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.25
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole

1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole (PubChem CID 69377874) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
PubChem CID69377874
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
SMILESC1CC2NCCC2N1.O=[N+]([O-])c1ccc(N2CCC3NCCC32)cc1
InChIInChI=1S/C12H15N3O2.C6H12N2/c16-15(17)10-3-1-9(2-4-10)14-8-6-11-12(14)5-7-13-11;1-3-7-6-2-4-8-5(1)6/h1-4,11-13H,5-8H2;5-8H,1-4H2
InChIKeyQSZSCBOIPCBKDF-UHFFFAOYSA-N
XLogP1.25
TPSA82.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

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CID 15469334
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CID 115313391
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
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2-methoxy-1-(4-nitrophenyl)pyrrolidine
CID 90244532
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827993
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
3-methyl-1-(4-nitrophenyl)pyrazolidine
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CID 123155106

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole (CID 69377874) is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole is C1CC2NCCC2N1.O=[N+]([O-])c1ccc(N2CCC3NCCC32)cc1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The InChIKey is QSZSCBOIPCBKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.C6H12N2/c16-15(17)10-3-1-9(2-4-10)14-8-6-11-12(14)5-7-13-11;1-3-7-6-2-4-8-5(1)6/h1-4,11-13H,5-8H2;5-8H,1-4H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole has a molecular weight of 345.45 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 69377874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).