N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide

C18H17BrN2O6 — CID 55862096

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrN2O6/c1-10(12-8-16-17(9-14(12)19)27-6-5-26-16)20-18(22)13-7-11(21(23)24)3-4-15(13)25-2/h3-4,7-10H,5-6H2,1-2H3,(H,20,22)
InChIKeyQISJBTLHMYRIJR-UHFFFAOYSA-N
MW437.25 g/mol
LogP3.63
Rot. Bonds5

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide (PubChem CID 55862096) has the molecular formula C18H17BrN2O6 and a molecular weight of 437.25 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
PubChem CID55862096
Molecular FormulaC18H17BrN2O6
Molecular Weight437.25 g/mol
Exact Mass436.03
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrN2O6/c1-10(12-8-16-17(9-14(12)19)27-6-5-26-16)20-18(22)13-7-11(21(23)24)3-4-15(13)25-2/h3-4,7-10H,5-6H2,1-2H3,(H,20,22)
InChIKeyQISJBTLHMYRIJR-UHFFFAOYSA-N
XLogP3.63
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 53.63
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-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide
CID 26882969
2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716205
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
CID 55862354
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 39966308
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
CID 3624725
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51956651
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide (CID 55862096) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is QISJBTLHMYRIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O6/c1-10(12-8-16-17(9-14(12)19)27-6-5-26-16)20-18(22)13-7-11(21(23)24)3-4-15(13)25-2/h3-4,7-10H,5-6H2,1-2H3,(H,20,22).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 437.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 55862096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).