5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H14N2O6 — CID 9040810

IUPAC5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2c1OCCO2
InChIInChI=1S/C16H14N2O6/c1-22-13-7-10(8-14-15(13)24-6-5-23-14)16(19)17-11-3-2-4-12(9-11)18(20)21/h2-4,7-9H,5-6H2,1H3,(H,17,19)
InChIKeyJCEMQBVHYDOBAF-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.63
Rot. Bonds4

About 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9040810) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9040810
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2c1OCCO2
InChIInChI=1S/C16H14N2O6/c1-22-13-7-10(8-14-15(13)24-6-5-23-14)16(19)17-11-3-2-4-12(9-11)18(20)21/h2-4,7-9H,5-6H2,1H3,(H,17,19)
InChIKeyJCEMQBVHYDOBAF-UHFFFAOYSA-N
XLogP2.63
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.63
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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Related Compounds

N-(4-carbamoylphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777323
N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777302
N-[3-(tert-butylsulfamoyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9371988
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
5-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24647231
5-methoxy-N-(4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39460731
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385834
5-hydroxy-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-dicarboxamide
CID 15745029
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9040810) is 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is JCEMQBVHYDOBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-22-13-7-10(8-14-15(13)24-6-5-23-14)16(19)17-11-3-2-4-12(9-11)18(20)21/h2-4,7-9H,5-6H2,1H3,(H,17,19).
What are the key properties of 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 330.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9040810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).