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

C17H17N3O5 — CID 8702070

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-19(2)13-5-3-11(9-14(13)20(22)23)17(21)18-12-4-6-15-16(10-12)25-8-7-24-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyGQQDBVYOTJYZJD-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.68
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide (PubChem CID 8702070) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
PubChem CID8702070
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-19(2)13-5-3-11(9-14(13)20(22)23)17(21)18-12-4-6-15-16(10-12)25-8-7-24-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyGQQDBVYOTJYZJD-UHFFFAOYSA-N
XLogP2.68
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.68
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-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 34547747
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide
CID 27843009
4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739278
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 2205336
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865891
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 132829252

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide (CID 8702070) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide is CN(C)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide?
The InChIKey is GQQDBVYOTJYZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-19(2)13-5-3-11(9-14(13)20(22)23)17(21)18-12-4-6-15-16(10-12)25-8-7-24-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide is sourced from PubChem (CID 8702070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).