2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile

C15H8BrF4N3O6 — CID 157238768

IUPAC2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
SMILESN#Cc1c(OC(F)F)cccc1[N+](=O)[O-].O=[N+]([O-])c1cccc(OC(F)F)c1Br
InChIInChI=1S/C8H4F2N2O3.C7H4BrF2NO3/c9-8(10)15-7-3-1-2-6(12(13)14)5(7)4-11;8-6-4(11(12)13)2-1-3-5(6)14-7(9)10/h1-3,8H;1-3,7H
InChIKeyAUYPBEGCCHBPKP-UHFFFAOYSA-N
MW482.14 g/mol
LogP5.03
Rot. Bonds6

About 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile

2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile (PubChem CID 157238768) has the molecular formula C15H8BrF4N3O6 and a molecular weight of 482.14 g/mol. Its IUPAC name is 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
PubChem CID157238768
Molecular FormulaC15H8BrF4N3O6
Molecular Weight482.14 g/mol
Exact Mass480.95
IUPAC Name2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
SMILESN#Cc1c(OC(F)F)cccc1[N+](=O)[O-].O=[N+]([O-])c1cccc(OC(F)F)c1Br
InChIInChI=1S/C8H4F2N2O3.C7H4BrF2NO3/c9-8(10)15-7-3-1-2-6(12(13)14)5(7)4-11;8-6-4(11(12)13)2-1-3-5(6)14-7(9)10/h1-3,8H;1-3,7H
InChIKeyAUYPBEGCCHBPKP-UHFFFAOYSA-N
XLogP5.03
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-bromo-3-(difluoromethoxy)benzonitrile
CID 118996349
CID 162601038
CID 162601038
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
CID 133428157
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
CID 114902541
2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
CID 67400110
1-[2-(difluoromethoxy)phenoxy]-2-nitrobenzene
CID 131855225
1-(difluoromethoxy)-2-nitrobenzene;2-nitrophenol
CID 141028739
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile?
The IUPAC name of 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile (CID 157238768) is 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile.
What is the SMILES notation for 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile?
The canonical SMILES for 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile is N#Cc1c(OC(F)F)cccc1[N+](=O)[O-].O=[N+]([O-])c1cccc(OC(F)F)c1Br.
What is the InChIKey of 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile?
The InChIKey is AUYPBEGCCHBPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O3.C7H4BrF2NO3/c9-8(10)15-7-3-1-2-6(12(13)14)5(7)4-11;8-6-4(11(12)13)2-1-3-5(6)14-7(9)10/h1-3,8H;1-3,7H.
What are the key properties of 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile?
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile has a molecular weight of 482.14 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile is sourced from PubChem (CID 157238768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).