7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole

C13H12N4O2 — CID 91512308

IUPAC7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC1CN=NC31
InChIInChI=1S/C13H12N4O2/c18-17(19)8-2-4-11-10(5-8)9-3-1-7-6-14-16-12(7)13(9)15-11/h2,4-5,7,12,15H,1,3,6H2
InChIKeyQRDOXLXGGSADNZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.15
Rot. Bonds1

About 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole

7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole (PubChem CID 91512308) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole.

Molecular Properties

Compound Name7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole
PubChem CID91512308
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC1CN=NC31
InChIInChI=1S/C13H12N4O2/c18-17(19)8-2-4-11-10(5-8)9-3-1-7-6-14-16-12(7)13(9)15-11/h2,4-5,7,12,15H,1,3,6H2
InChIKeyQRDOXLXGGSADNZ-UHFFFAOYSA-N
XLogP3.15
TPSA83.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole?
The IUPAC name of 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole (CID 91512308) is 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole.
What is the SMILES notation for 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole?
The canonical SMILES for 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole is O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC1CN=NC31.
What is the InChIKey of 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole?
The InChIKey is QRDOXLXGGSADNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-17(19)8-2-4-11-10(5-8)9-3-1-7-6-14-16-12(7)13(9)15-11/h2,4-5,7,12,15H,1,3,6H2.
What are the key properties of 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole?
7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole has a molecular weight of 256.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3,3a,4,5,10,10b-hexahydropyrazolo[3,4-a]carbazole is sourced from PubChem (CID 91512308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).