N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide

C17H16BrN3O5 — CID 34547747

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O5/c1-20(2)13-4-3-10(7-14(13)21(23)24)17(22)19-12-9-16-15(8-11(12)18)25-5-6-26-16/h3-4,7-9H,5-6H2,1-2H3,(H,19,22)
InChIKeyYOMJMVCWYLEIAC-UHFFFAOYSA-N
MW422.24 g/mol
LogP3.45
Rot. Bonds4

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide (PubChem CID 34547747) has the molecular formula C17H16BrN3O5 and a molecular weight of 422.24 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide
PubChem CID34547747
Molecular FormulaC17H16BrN3O5
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O5/c1-20(2)13-4-3-10(7-14(13)21(23)24)17(22)19-12-9-16-15(8-11(12)18)25-5-6-26-16/h3-4,7-9H,5-6H2,1-2H3,(H,19,22)
InChIKeyYOMJMVCWYLEIAC-UHFFFAOYSA-N
XLogP3.45
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 53.45
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 8702070
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 26181661
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 17499645
4-(dimethylamino)-N-(4-methyl-2-pyridinyl)-3-nitrobenzamide
CID 35027996
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(tert-butylsulfamoyl)benzamide
CID 29472703
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoropyridine-4-carboxamide
CID 61292718
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18081378
4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739278
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide (CID 34547747) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide is CN(C)c1ccc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide?
The InChIKey is YOMJMVCWYLEIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O5/c1-20(2)13-4-3-10(7-14(13)21(23)24)17(22)19-12-9-16-15(8-11(12)18)25-5-6-26-16/h3-4,7-9H,5-6H2,1-2H3,(H,19,22).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide has a molecular weight of 422.24 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide is sourced from PubChem (CID 34547747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).