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

C18H16BrFN2O5 — CID 55890600

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16BrFN2O5/c1-9-14(20)5-11(6-15(9)22(24)25)18(23)21-10(2)12-7-16-17(8-13(12)19)27-4-3-26-16/h5-8,10H,3-4H2,1-2H3,(H,21,23)
InChIKeyUPMXRGZEACZODX-UHFFFAOYSA-N
MW439.24 g/mol
LogP4.07
Rot. Bonds4

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

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide (PubChem CID 55890600) has the molecular formula C18H16BrFN2O5 and a molecular weight of 439.24 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide
PubChem CID55890600
Molecular FormulaC18H16BrFN2O5
Molecular Weight439.24 g/mol
Exact Mass438.02
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCc1c(F)cc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16BrFN2O5/c1-9-14(20)5-11(6-15(9)22(24)25)18(23)21-10(2)12-7-16-17(8-13(12)19)27-4-3-26-16/h5-8,10H,3-4H2,1-2H3,(H,21,23)
InChIKeyUPMXRGZEACZODX-UHFFFAOYSA-N
XLogP4.07
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide with MolForge

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 55862606
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
CID 55862354
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55889063
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 55862096
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51120819
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55862478
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
CID 3624725
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide (CID 55890600) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide is Cc1c(F)cc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The InChIKey is UPMXRGZEACZODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O5/c1-9-14(20)5-11(6-15(9)22(24)25)18(23)21-10(2)12-7-16-17(8-13(12)19)27-4-3-26-16/h5-8,10H,3-4H2,1-2H3,(H,21,23).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide has a molecular weight of 439.24 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-fluoro-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 55890600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).