1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine

C11H12N2O4 — CID 39732315

IUPAC1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine
SMILESO=[N+]([O-])c1cc2c(cc1N1CCCC1)OCO2
InChIInChI=1S/C11H12N2O4/c14-13(15)9-6-11-10(16-7-17-11)5-8(9)12-3-1-2-4-12/h5-6H,1-4,7H2
InChIKeyRZZZTHQIJSUCLN-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.92
Rot. Bonds2

About 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine

1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine (PubChem CID 39732315) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine
PubChem CID39732315
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine
SMILESO=[N+]([O-])c1cc2c(cc1N1CCCC1)OCO2
InChIInChI=1S/C11H12N2O4/c14-13(15)9-6-11-10(16-7-17-11)5-8(9)12-3-1-2-4-12/h5-6H,1-4,7H2
InChIKeyRZZZTHQIJSUCLN-UHFFFAOYSA-N
XLogP1.92
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
2-fluoro-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277
2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15999173
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560815
(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine?
The IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine (CID 39732315) is 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine.
What is the SMILES notation for 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine?
The canonical SMILES for 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine is O=[N+]([O-])c1cc2c(cc1N1CCCC1)OCO2.
What is the InChIKey of 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine?
The InChIKey is RZZZTHQIJSUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-13(15)9-6-11-10(16-7-17-11)5-8(9)12-3-1-2-4-12/h5-6H,1-4,7H2.
What are the key properties of 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine?
1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine has a molecular weight of 236.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine is sourced from PubChem (CID 39732315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).