N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide

C16H13F2N3O5 — CID 18098111

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H13F2N3O5/c1-20(2)12-5-4-10(21(23)24)8-11(12)15(22)19-9-3-6-13-14(7-9)26-16(17,18)25-13/h3-8H,1-2H3,(H,19,22)
InChIKeyGAEGINIGNVIYCU-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.23
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide (PubChem CID 18098111) has the molecular formula C16H13F2N3O5 and a molecular weight of 365.29 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
PubChem CID18098111
Molecular FormulaC16H13F2N3O5
Molecular Weight365.29 g/mol
Exact Mass365.08
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H13F2N3O5/c1-20(2)12-5-4-10(21(23)24)8-11(12)15(22)19-9-3-6-13-14(7-9)26-16(17,18)25-13/h3-8H,1-2H3,(H,19,22)
InChIKeyGAEGINIGNVIYCU-UHFFFAOYSA-N
XLogP3.23
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
CID 8928445
2-(dimethylamino)-N-naphthalen-2-yl-5-nitrobenzamide
CID 8762252
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
2-chloro-4-[[2-(dimethylamino)-5-nitrobenzoyl]amino]benzamide
CID 55611030
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
N-[3-[[2-(dimethylamino)-5-nitrobenzoyl]amino]phenyl]pyridine-4-carboxamide
CID 39677239
N-[4-(diethylcarbamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 7551785
2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188138
2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 38922652
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26521170
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18292837
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931756

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide (CID 18098111) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
The InChIKey is GAEGINIGNVIYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O5/c1-20(2)12-5-4-10(21(23)24)8-11(12)15(22)19-9-3-6-13-14(7-9)26-16(17,18)25-13/h3-8H,1-2H3,(H,19,22).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide has a molecular weight of 365.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide is sourced from PubChem (CID 18098111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).