1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide

C15H14N3O5+ — CID 8831805

IUPAC1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C15H13N3O5/c16-15(19)10-2-1-3-17(6-10)7-11-4-13(18(20)21)5-12-8-22-9-23-14(11)12/h1-6H,7-9H2,(H-,16,19)/p+1
InChIKeyQCFAZUKUGKOVGW-UHFFFAOYSA-O
MW316.29 g/mol
LogP0.90
Rot. Bonds4

About 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide

1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide (PubChem CID 8831805) has the molecular formula C15H14N3O5+ and a molecular weight of 316.29 g/mol. Its IUPAC name is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide
PubChem CID8831805
Molecular FormulaC15H14N3O5+
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C15H13N3O5/c16-15(19)10-2-1-3-17(6-10)7-11-4-13(18(20)21)5-12-8-22-9-23-14(11)12/h1-6H,7-9H2,(H-,16,19)/p+1
InChIKeyQCFAZUKUGKOVGW-UHFFFAOYSA-O
XLogP0.90
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide (CID 8831805) is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1.
What is the InChIKey of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide?
The InChIKey is QCFAZUKUGKOVGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O5/c16-15(19)10-2-1-3-17(6-10)7-11-4-13(18(20)21)5-12-8-22-9-23-14(11)12/h1-6H,7-9H2,(H-,16,19)/p+1.
What are the key properties of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide?
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide has a molecular weight of 316.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).