7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole

C13H15N5O3 — CID 66209443

IUPAC7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESCC1C2CNCC2CN1c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H15N5O3/c1-7-9-5-14-4-8(9)6-17(7)10-2-3-11(18(19)20)13-12(10)15-21-16-13/h2-3,7-9,14H,4-6H2,1H3
InChIKeyCOWGNPHJYOSEQN-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.18
Rot. Bonds2

About 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole

7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole (PubChem CID 66209443) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
PubChem CID66209443
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESCC1C2CNCC2CN1c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H15N5O3/c1-7-9-5-14-4-8(9)6-17(7)10-2-3-11(18(19)20)13-12(10)15-21-16-13/h2-3,7-9,14H,4-6H2,1H3
InChIKeyCOWGNPHJYOSEQN-UHFFFAOYSA-N
XLogP1.18
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole (CID 66209443) is 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole is CC1C2CNCC2CN1c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is COWGNPHJYOSEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-7-9-5-14-4-8(9)6-17(7)10-2-3-11(18(19)20)13-12(10)15-21-16-13/h2-3,7-9,14H,4-6H2,1H3.
What are the key properties of 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole?
7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 289.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 66209443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).