7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole

C22H17N5O3 — CID 102245809

IUPAC7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCCC2n2c3ccccc3c3ccccc32)c2nonc12
InChIInChI=1S/C22H17N5O3/c28-27(29)19-12-11-18(21-22(19)24-30-23-21)25-13-5-10-20(25)26-16-8-3-1-6-14(16)15-7-2-4-9-17(15)26/h1-4,6-9,11-12,20H,5,10,13H2
InChIKeyAREABRHCZKPVIK-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.04
Rot. Bonds3

About 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole

7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole (PubChem CID 102245809) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole
PubChem CID102245809
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCCC2n2c3ccccc3c3ccccc32)c2nonc12
InChIInChI=1S/C22H17N5O3/c28-27(29)19-12-11-18(21-22(19)24-30-23-21)25-13-5-10-20(25)26-16-8-3-1-6-14(16)15-7-2-4-9-17(15)26/h1-4,6-9,11-12,20H,5,10,13H2
InChIKeyAREABRHCZKPVIK-UHFFFAOYSA-N
XLogP5.04
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
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'}

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Related Compounds

[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine
CID 115313251
1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
CID 106673485
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
CID 43449364
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
3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
CID 81451632
4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
CID 80702708
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
CID 178177928
4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde
CID 21117406
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324

Frequently Asked Questions

What is the IUPAC name of 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole (CID 102245809) is 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(N2CCCC2n2c3ccccc3c3ccccc32)c2nonc12.
What is the InChIKey of 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is AREABRHCZKPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-27(29)19-12-11-18(21-22(19)24-30-23-21)25-13-5-10-20(25)26-16-8-3-1-6-14(16)15-7-2-4-9-17(15)26/h1-4,6-9,11-12,20H,5,10,13H2.
What are the key properties of 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole?
7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 399.41 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 102245809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).