3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol

C11H12BrNO5 — CID 103589555

IUPAC3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol
SMILESCOC1C(O)CC1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrNO5/c1-17-11-9(14)5-10(11)18-8-3-6(12)2-7(4-8)13(15)16/h2-4,9-11,14H,5H2,1H3
InChIKeyQYFCBNLOQFYMIO-UHFFFAOYSA-N
MW318.12 g/mol
LogP1.88
Rot. Bonds4

About 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol

3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol (PubChem CID 103589555) has the molecular formula C11H12BrNO5 and a molecular weight of 318.12 g/mol. Its IUPAC name is 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol
PubChem CID103589555
Molecular FormulaC11H12BrNO5
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol
SMILESCOC1C(O)CC1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrNO5/c1-17-11-9(14)5-10(11)18-8-3-6(12)2-7(4-8)13(15)16/h2-4,9-11,14H,5H2,1H3
InChIKeyQYFCBNLOQFYMIO-UHFFFAOYSA-N
XLogP1.88
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
CID 103589559
3-(2-fluoro-4-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 104673652
3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine
CID 104674789
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
3-bromo-5-nitrobenzaldehyde;methoxymethane
CID 176928747
2-methoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxy]cyclobutan-1-ol
CID 113439670
3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol
CID 113439674
3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 103589345
2-(3-methyl-5-nitrophenoxy)cyclopentan-1-amine
CID 113395415
1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 103589253
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol?
The IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol (CID 103589555) is 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol.
What is the SMILES notation for 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol?
The canonical SMILES for 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol is COC1C(O)CC1Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol?
The InChIKey is QYFCBNLOQFYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5/c1-17-11-9(14)5-10(11)18-8-3-6(12)2-7(4-8)13(15)16/h2-4,9-11,14H,5H2,1H3.
What are the key properties of 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol?
3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol has a molecular weight of 318.12 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol is sourced from PubChem (CID 103589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).