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

C12H16N4O2 — CID 62476035

IUPAC(3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cc([N+](=O)[O-])cnc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16N4O2/c1-8-4-10(16(17)18)6-14-12(8)15-3-2-9-5-13-7-11(9)15/h4,6,9,11,13H,2-3,5,7H2,1H3/t9-,11+/m0/s1
InChIKeyCHNLYTQDHWKFMD-GXSJLCMTSA-N
MW248.29 g/mol
LogP1.10
Rot. Bonds2

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

(3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 62476035) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID62476035
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cc([N+](=O)[O-])cnc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16N4O2/c1-8-4-10(16(17)18)6-14-12(8)15-3-2-9-5-13-7-11(9)15/h4,6,9,11,13H,2-3,5,7H2,1H3/t9-,11+/m0/s1
InChIKeyCHNLYTQDHWKFMD-GXSJLCMTSA-N
XLogP1.10
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.10
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 62476035) is (3aS,6aS)-1-(3-methyl-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-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Cc1cc([N+](=O)[O-])cnc1N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is CHNLYTQDHWKFMD-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-4-10(16(17)18)6-14-12(8)15-3-2-9-5-13-7-11(9)15/h4,6,9,11,13H,2-3,5,7H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 248.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 62476035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).