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

C11H13BrN4O2 — CID 79523358

IUPAC5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1cnc(N2CC3CNCC3C2)c(Br)c1
InChIInChI=1S/C11H13BrN4O2/c12-10-1-9(16(17)18)4-14-11(10)15-5-7-2-13-3-8(7)6-15/h1,4,7-8,13H,2-3,5-6H2
InChIKeyDNUYIZSFKVFDCO-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.41
Rot. Bonds2

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

5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 79523358) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID79523358
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1cnc(N2CC3CNCC3C2)c(Br)c1
InChIInChI=1S/C11H13BrN4O2/c12-10-1-9(16(17)18)4-14-11(10)15-5-7-2-13-3-8(7)6-15/h1,4,7-8,13H,2-3,5-6H2
InChIKeyDNUYIZSFKVFDCO-UHFFFAOYSA-N
XLogP1.41
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 79523358) is 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=[N+]([O-])c1cnc(N2CC3CNCC3C2)c(Br)c1.
What is the InChIKey of 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is DNUYIZSFKVFDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c12-10-1-9(16(17)18)4-14-11(10)15-5-7-2-13-3-8(7)6-15/h1,4,7-8,13H,2-3,5-6H2.
What are the key properties of 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 313.16 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 79523358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).