4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene

C11H12BrNO3 — CID 66343559

IUPAC4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
SMILESCc1cc(OC2CC(Br)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO3/c1-7-4-9(2-3-11(7)13(14)15)16-10-5-8(12)6-10/h2-4,8,10H,5-6H2,1H3
InChIKeyBIOVWUQARJETQG-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.21
Rot. Bonds3

About 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene

4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene (PubChem CID 66343559) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
PubChem CID66343559
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
SMILESCc1cc(OC2CC(Br)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO3/c1-7-4-9(2-3-11(7)13(14)15)16-10-5-8(12)6-10/h2-4,8,10H,5-6H2,1H3
InChIKeyBIOVWUQARJETQG-UHFFFAOYSA-N
XLogP3.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
CID 66344105
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CID 68939464
1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436
heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride
CID 174817003
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
CID 63703701
3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66368711
N-ethyl-2-methoxy-3-(3-methyl-4-nitrophenoxy)cyclobutan-1-amine
CID 104674218
5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
CID 106752104
4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene
CID 114252636
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene?
The IUPAC name of 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene (CID 66343559) is 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene.
What is the SMILES notation for 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene?
The canonical SMILES for 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene is Cc1cc(OC2CC(Br)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene?
The InChIKey is BIOVWUQARJETQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7-4-9(2-3-11(7)13(14)15)16-10-5-8(12)6-10/h2-4,8,10H,5-6H2,1H3.
What are the key properties of 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene?
4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene has a molecular weight of 286.12 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene is sourced from PubChem (CID 66343559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).