2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene

C14H17BrClNO3 — CID 66344119

IUPAC2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrClNO3/c1-3-14(4-2)12(15)8-13(14)20-11-7-9(16)5-6-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyNFGHWLGOLSHLAK-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.97
Rot. Bonds5

About 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene

2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene (PubChem CID 66344119) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
PubChem CID66344119
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrClNO3/c1-3-14(4-2)12(15)8-13(14)20-11-7-9(16)5-6-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyNFGHWLGOLSHLAK-UHFFFAOYSA-N
XLogP4.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 54.97
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-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389
2,2-diethyl-3-(5-fluoro-2-nitrophenoxy)cyclobutan-1-ol
CID 66367092
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
2,2-diethyl-3-(5-methoxy-2-nitrophenoxy)cyclobutan-1-ol
CID 102703796
3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943636
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66359421
3-(5-chloro-2-nitrophenoxy)cyclobutan-1-amine
CID 66352004
3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66367222

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene?
The IUPAC name of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene (CID 66344119) is 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene?
The canonical SMILES for 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene is CCC1(CC)C(Br)CC1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene?
The InChIKey is NFGHWLGOLSHLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-3-14(4-2)12(15)8-13(14)20-11-7-9(16)5-6-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3.
What are the key properties of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene?
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene has a molecular weight of 362.65 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene is sourced from PubChem (CID 66344119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).