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

C15H12N2O5 — CID 2788382

IUPACN-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1
InChIInChI=1S/C15H12N2O5/c18-15(16-10-5-7-11(8-6-10)17(19)20)14-9-21-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,16,18)
InChIKeyLPEHHYLEPCTAHH-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.37
Rot. Bonds3

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

N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2788382) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2788382
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC NameN-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1
InChIInChI=1S/C15H12N2O5/c18-15(16-10-5-7-11(8-6-10)17(19)20)14-9-21-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,16,18)
InChIKeyLPEHHYLEPCTAHH-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
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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Related Compounds

N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788350
N-(4-nitrophenyl)-2-phenoxyacetamide
CID 309593
2,3-Dihydro-N-(2-methylphenyl)-1,4-benzodioxin-2-carboxamide
CID 2788358
N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788369
N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788370
N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788330
7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 2763830
2-(2-methoxyphenoxy)-N-(4-{[(2-methoxyphenoxy)acetyl]amino}phenyl)acetamide
CID 1012995
N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788331
N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788359
N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788360
N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788380

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2788382) is N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1.
What is the InChIKey of N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LPEHHYLEPCTAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-15(16-10-5-7-11(8-6-10)17(19)20)14-9-21-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,16,18).
What are the key properties of N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 300.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2788382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).