N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H12N2O5 — CID 880716

IUPACN-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N2O5/c18-15(16-11-2-1-3-12(9-11)17(19)20)10-4-5-13-14(8-10)22-7-6-21-13/h1-5,8-9H,6-7H2,(H,16,18)
InChIKeyQFKSNPLRHHSKQF-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.62
Rot. Bonds3

About N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 880716) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID880716
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC NameN-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N2O5/c18-15(16-11-2-1-3-12(9-11)17(19)20)10-4-5-13-14(8-10)22-7-6-21-13/h1-5,8-9H,6-7H2,(H,16,18)
InChIKeyQFKSNPLRHHSKQF-UHFFFAOYSA-N
XLogP2.62
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 880716) is N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QFKSNPLRHHSKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-15(16-11-2-1-3-12(9-11)17(19)20)10-4-5-13-14(8-10)22-7-6-21-13/h1-5,8-9H,6-7H2,(H,16,18).
What are the key properties of N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 300.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 880716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).