2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine

C17H17N3O4 — CID 133286851

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(N2CCCC2c2cccc3c2OCCO3)nc1
InChIInChI=1S/C17H17N3O4/c21-20(22)12-6-7-16(18-11-12)19-8-2-4-14(19)13-3-1-5-15-17(13)24-10-9-23-15/h1,3,5-7,11,14H,2,4,8-10H2
InChIKeyVKWMLFJWXIOURA-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.10
Rot. Bonds3

About 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine

2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine (PubChem CID 133286851) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine
PubChem CID133286851
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(N2CCCC2c2cccc3c2OCCO3)nc1
InChIInChI=1S/C17H17N3O4/c21-20(22)12-6-7-16(18-11-12)19-8-2-4-14(19)13-3-1-5-15-17(13)24-10-9-23-15/h1,3,5-7,11,14H,2,4,8-10H2
InChIKeyVKWMLFJWXIOURA-UHFFFAOYSA-N
XLogP3.10
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine (CID 133286851) is 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine is O=[N+]([O-])c1ccc(N2CCCC2c2cccc3c2OCCO3)nc1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine?
The InChIKey is VKWMLFJWXIOURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-20(22)12-6-7-16(18-11-12)19-8-2-4-14(19)13-3-1-5-15-17(13)24-10-9-23-15/h1,3,5-7,11,14H,2,4,8-10H2.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine?
2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine has a molecular weight of 327.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 133286851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).