6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine

C23H27N9O4 — CID 101485459

IUPAC6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nnnn2c1-c1c(N2CCCC2)cc(N2CCCC2)cc1N1CCCC1
InChIInChI=1S/C23H27N9O4/c33-31(34)19-15-20(32(35)36)23-24-25-26-30(23)22(19)21-17(28-9-3-4-10-28)13-16(27-7-1-2-8-27)14-18(21)29-11-5-6-12-29/h13-15H,1-12H2
InChIKeyMUKXPEUBWFEBQB-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.41
Rot. Bonds6

About 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine

6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine (PubChem CID 101485459) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine
PubChem CID101485459
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nnnn2c1-c1c(N2CCCC2)cc(N2CCCC2)cc1N1CCCC1
InChIInChI=1S/C23H27N9O4/c33-31(34)19-15-20(32(35)36)23-24-25-26-30(23)22(19)21-17(28-9-3-4-10-28)13-16(27-7-1-2-8-27)14-18(21)29-11-5-6-12-29/h13-15H,1-12H2
InChIKeyMUKXPEUBWFEBQB-UHFFFAOYSA-N
XLogP3.41
TPSA139.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
4-nitrotetrazolo[1,5-a][1,7]naphthyridine
CID 57455385
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine
CID 3114929
2-bromo-5-nitro-4-piperidin-1-ylpyridine
CID 137390842
2-nitro-4-pyrrolidin-1-ylphenol
CID 57325180
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
CID 169369027

Frequently Asked Questions

What is the IUPAC name of 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine?
The IUPAC name of 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine (CID 101485459) is 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine.
What is the SMILES notation for 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine?
The canonical SMILES for 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine is O=[N+]([O-])c1cc([N+](=O)[O-])c2nnnn2c1-c1c(N2CCCC2)cc(N2CCCC2)cc1N1CCCC1.
What is the InChIKey of 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine?
The InChIKey is MUKXPEUBWFEBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O4/c33-31(34)19-15-20(32(35)36)23-24-25-26-30(23)22(19)21-17(28-9-3-4-10-28)13-16(27-7-1-2-8-27)14-18(21)29-11-5-6-12-29/h13-15H,1-12H2.
What are the key properties of 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine?
6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine has a molecular weight of 493.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dinitro-5-(2,4,6-tripyrrolidin-1-ylphenyl)tetrazolo[1,5-a]pyridine is sourced from PubChem (CID 101485459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).