4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene

C12H14BrNO4 — CID 114252636

IUPAC4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene
SMILESCOC1C(Br)CC1Oc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-8(5-10(7)14(15)16)18-11-6-9(13)12(11)17-2/h3-5,9,11-12H,6H2,1-2H3
InChIKeyCULJTZPUBZIGDX-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.83
Rot. Bonds4

About 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene

4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene (PubChem CID 114252636) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene.

Molecular Properties

Compound Name4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene
PubChem CID114252636
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene
SMILESCOC1C(Br)CC1Oc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-8(5-10(7)14(15)16)18-11-6-9(13)12(11)17-2/h3-5,9,11-12H,6H2,1-2H3
InChIKeyCULJTZPUBZIGDX-UHFFFAOYSA-N
XLogP2.83
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.83
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

N-ethyl-2-methoxy-3-(3-methyl-4-nitrophenoxy)cyclobutan-1-amine
CID 104674218
4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
CID 66343559
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene
CID 104674083
5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline
CID 116525723
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine
CID 104674795
1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene
CID 104673925
5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 107943036
4-(4-methyl-3-nitrophenoxy)cyclohexane-1-carbohydrazide
CID 126751025
1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436
3-(4-fluoro-3-methylphenoxy)-2-methoxycyclobutan-1-amine
CID 104674976

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene?
The IUPAC name of 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene (CID 114252636) is 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene.
What is the SMILES notation for 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene?
The canonical SMILES for 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene is COC1C(Br)CC1Oc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene?
The InChIKey is CULJTZPUBZIGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-3-4-8(5-10(7)14(15)16)18-11-6-9(13)12(11)17-2/h3-5,9,11-12H,6H2,1-2H3.
What are the key properties of 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene?
4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene has a molecular weight of 316.15 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene is sourced from PubChem (CID 114252636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).