N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide

C14H11N3O5 — CID 4132561

IUPACN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccnc1
InChIInChI=1S/C14H11N3O5/c18-14(9-2-1-3-15-8-9)16-10-6-12-13(22-5-4-21-12)7-11(10)17(19)20/h1-3,6-8H,4-5H2,(H,16,18)
InChIKeySSGRUUFQGQBOCS-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.01
Rot. Bonds3

About N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide (PubChem CID 4132561) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide
PubChem CID4132561
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccnc1
InChIInChI=1S/C14H11N3O5/c18-14(9-2-1-3-15-8-9)16-10-6-12-13(22-5-4-21-12)7-11(10)17(19)20/h1-3,6-8H,4-5H2,(H,16,18)
InChIKeySSGRUUFQGQBOCS-UHFFFAOYSA-N
XLogP2.01
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
The IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide (CID 4132561) is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccnc1.
What is the InChIKey of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
The InChIKey is SSGRUUFQGQBOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-14(9-2-1-3-15-8-9)16-10-6-12-13(22-5-4-21-12)7-11(10)17(19)20/h1-3,6-8H,4-5H2,(H,16,18).
What are the key properties of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide?
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide has a molecular weight of 301.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-3-carboxamide is sourced from PubChem (CID 4132561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).