N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine

C11H13N3O4 — CID 79724723

IUPACN-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc2c(cc1NC1CCNC1)OCO2
InChIInChI=1S/C11H13N3O4/c15-14(16)9-4-11-10(17-6-18-11)3-8(9)13-7-1-2-12-5-7/h3-4,7,12-13H,1-2,5-6H2
InChIKeyGOIAHDCQLOTIIR-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.10
Rot. Bonds3

About N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine

N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine (PubChem CID 79724723) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
PubChem CID79724723
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC NameN-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc2c(cc1NC1CCNC1)OCO2
InChIInChI=1S/C11H13N3O4/c15-14(16)9-4-11-10(17-6-18-11)3-8(9)13-7-1-2-12-5-7/h3-4,7,12-13H,1-2,5-6H2
InChIKeyGOIAHDCQLOTIIR-UHFFFAOYSA-N
XLogP1.10
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine?
The IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine (CID 79724723) is N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine?
The canonical SMILES for N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine is O=[N+]([O-])c1cc2c(cc1NC1CCNC1)OCO2.
What is the InChIKey of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine?
The InChIKey is GOIAHDCQLOTIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-14(16)9-4-11-10(17-6-18-11)3-8(9)13-7-1-2-12-5-7/h3-4,7,12-13H,1-2,5-6H2.
What are the key properties of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine?
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine has a molecular weight of 251.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine is sourced from PubChem (CID 79724723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).