(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C11H14N4O2 — CID 43599149

IUPAC(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)nc1
InChIInChI=1S/C11H14N4O2/c16-15(17)9-1-2-11(13-6-9)14-4-3-8-5-12-7-10(8)14/h1-2,6,8,10,12H,3-5,7H2/t8-,10+/m0/s1
InChIKeyKVABYYWKEPZDTF-WCBMZHEXSA-N
MW234.26 g/mol
LogP0.79
Rot. Bonds2

About (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43599149) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43599149
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)nc1
InChIInChI=1S/C11H14N4O2/c16-15(17)9-1-2-11(13-6-9)14-4-3-8-5-12-7-10(8)14/h1-2,6,8,10,12H,3-5,7H2/t8-,10+/m0/s1
InChIKeyKVABYYWKEPZDTF-WCBMZHEXSA-N
XLogP0.79
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 62476035
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
2-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-5-nitropyridine
CID 171780126
(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 169123246
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
CID 43599189
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
1-pyrimidin-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198177
4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114427543
5-nitro-2-pyrazolidin-1-ylpyridine
CID 130927658
3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
CID 71302762
2-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-5-nitropyridine
CID 133334695

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43599149) is (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)nc1.
What is the InChIKey of (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is KVABYYWKEPZDTF-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H14N4O2/c16-15(17)9-1-2-11(13-6-9)14-4-3-8-5-12-7-10(8)14/h1-2,6,8,10,12H,3-5,7H2/t8-,10+/m0/s1.
What are the key properties of (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 234.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43599149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).