5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide

C16H10F4N2O6 — CID 59848994

IUPAC5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1
InChIInChI=1S/C16H10F4N2O6/c1-26-9-3-4-11(22(24)25)10(7-9)14(23)21-8-2-5-12-13(6-8)28-16(19,20)15(17,18)27-12/h2-7H,1H3,(H,21,23)
InChIKeyNAGUXXPNHBKQDL-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.81
Rot. Bonds4

About 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide

5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 59848994) has the molecular formula C16H10F4N2O6 and a molecular weight of 402.26 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
PubChem CID59848994
Molecular FormulaC16H10F4N2O6
Molecular Weight402.26 g/mol
Exact Mass402.05
IUPAC Name5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1
InChIInChI=1S/C16H10F4N2O6/c1-26-9-3-4-11(22(24)25)10(7-9)14(23)21-8-2-5-12-13(6-8)28-16(19,20)15(17,18)27-12/h2-7H,1H3,(H,21,23)
InChIKeyNAGUXXPNHBKQDL-UHFFFAOYSA-N
XLogP3.81
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.81
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
5-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 47847255
dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 47845357
5-methoxy-2-nitro-N-pyridin-3-ylbenzamide
CID 47401859
5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 47858544
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
N-(4-ethyl-3-nitrophenyl)-2,5-dimethoxybenzamide
CID 86925249
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18098111
2-hydroxy-5-methoxy-N-(4-nitrophenyl)benzamide
CID 10968180
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
CID 119238250
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide (CID 59848994) is 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide is COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1.
What is the InChIKey of 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is NAGUXXPNHBKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O6/c1-26-9-3-4-11(22(24)25)10(7-9)14(23)21-8-2-5-12-13(6-8)28-16(19,20)15(17,18)27-12/h2-7H,1H3,(H,21,23).
What are the key properties of 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 402.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 59848994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).