5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene

C14H17Br2NO4 — CID 107943036

IUPAC5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
SMILESCCCOC1C(Br)CC1Oc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17Br2NO4/c1-3-4-20-14-10(16)7-12(14)21-13-8(2)5-9(15)6-11(13)17(18)19/h5-6,10,12,14H,3-4,7H2,1-2H3
InChIKeyPGAVZEZLYUQBOD-UHFFFAOYSA-N
MW423.10 g/mol
LogP4.38
Rot. Bonds6

About 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene

5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene (PubChem CID 107943036) has the molecular formula C14H17Br2NO4 and a molecular weight of 423.10 g/mol. Its IUPAC name is 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
PubChem CID107943036
Molecular FormulaC14H17Br2NO4
Molecular Weight423.10 g/mol
Exact Mass420.95
IUPAC Name5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
SMILESCCCOC1C(Br)CC1Oc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17Br2NO4/c1-3-4-20-14-10(16)7-12(14)21-13-8(2)5-9(15)6-11(13)17(18)19/h5-6,10,12,14H,3-4,7H2,1-2H3
InChIKeyPGAVZEZLYUQBOD-UHFFFAOYSA-N
XLogP4.38
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.10
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
CID 79843253
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
CID 107943139
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene (CID 107943036) is 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene is CCCOC1C(Br)CC1Oc1c(C)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene?
The InChIKey is PGAVZEZLYUQBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO4/c1-3-4-20-14-10(16)7-12(14)21-13-8(2)5-9(15)6-11(13)17(18)19/h5-6,10,12,14H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene?
5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene has a molecular weight of 423.10 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene is sourced from PubChem (CID 107943036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).