1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene

C14H18BrNO4 — CID 66344863

IUPAC1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrNO4/c1-4-14(2)12(15)8-13(14)20-11-6-5-9(19-3)7-10(11)16(17)18/h5-7,12-13H,4,8H2,1-3H3
InChIKeyVDJZBARNUNJWGE-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.93
Rot. Bonds5

About 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene

1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene (PubChem CID 66344863) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
PubChem CID66344863
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrNO4/c1-4-14(2)12(15)8-13(14)20-11-6-5-9(19-3)7-10(11)16(17)18/h5-7,12-13H,4,8H2,1-3H3
InChIKeyVDJZBARNUNJWGE-UHFFFAOYSA-N
XLogP3.93
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.93
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

1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418254
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
CID 66346535
3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66359421
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
3-(4-methoxy-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66367717
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344736
N-ethyl-3-(4-methoxy-2-nitrophenoxy)cyclobutan-1-amine
CID 66358766
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344224
2,2-diethyl-3-(5-methoxy-2-nitrophenoxy)cyclobutan-1-ol
CID 102703796

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene?
The IUPAC name of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene (CID 66344863) is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene is CCC1(C)C(Br)CC1Oc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene?
The InChIKey is VDJZBARNUNJWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-14(2)12(15)8-13(14)20-11-6-5-9(19-3)7-10(11)16(17)18/h5-7,12-13H,4,8H2,1-3H3.
What are the key properties of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene?
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene has a molecular weight of 344.21 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene is sourced from PubChem (CID 66344863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).