N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine

C17H18N4O4 — CID 66931233

IUPACN-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])c(N2CCCC2)n1
InChIInChI=1S/C17H18N4O4/c1-19(12-4-6-14-15(10-12)25-11-24-14)16-7-5-13(21(22)23)17(18-16)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyPRFWKKBYHDKOPG-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.09
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine

N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine (PubChem CID 66931233) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine
PubChem CID66931233
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])c(N2CCCC2)n1
InChIInChI=1S/C17H18N4O4/c1-19(12-4-6-14-15(10-12)25-11-24-14)16-7-5-13(21(22)23)17(18-16)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyPRFWKKBYHDKOPG-UHFFFAOYSA-N
XLogP3.09
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine (CID 66931233) is N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine is CN(c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])c(N2CCCC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine?
The InChIKey is PRFWKKBYHDKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-19(12-4-6-14-15(10-12)25-11-24-14)16-7-5-13(21(22)23)17(18-16)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine?
N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine has a molecular weight of 342.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-methyl-5-nitro-6-pyrrolidin-1-ylpyridin-2-amine is sourced from PubChem (CID 66931233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).