2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol

C12H14BrNO4 — CID 79843253

IUPAC2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OC1CCCC1O
InChIInChI=1S/C12H14BrNO4/c1-7-5-8(13)6-9(14(16)17)12(7)18-11-4-2-3-10(11)15/h5-6,10-11,15H,2-4H2,1H3
InChIKeyJWSVOXXMXSJQEL-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.96
Rot. Bonds3

About 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol

2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol (PubChem CID 79843253) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
PubChem CID79843253
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OC1CCCC1O
InChIInChI=1S/C12H14BrNO4/c1-7-5-8(13)6-9(14(16)17)12(7)18-11-4-2-3-10(11)15/h5-6,10-11,15H,2-4H2,1H3
InChIKeyJWSVOXXMXSJQEL-UHFFFAOYSA-N
XLogP2.96
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol
CID 102735489
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol
CID 116542183
trans-(1S,2S)-2-(2,4-dimethyl-5-nitrophenoxy)cyclopentan-1-ol
CID 114088176
5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 107943036
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
2-(2-fluoro-5-methyl-4-nitrophenoxy)cyclohexan-1-ol
CID 114417732
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cyclohexan-1-ol
CID 112620098
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol
CID 115961027
2-[4-bromo-2-[(cyclopropylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961626
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol?
The IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol (CID 79843253) is 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol.
What is the SMILES notation for 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol?
The canonical SMILES for 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol is Cc1cc(Br)cc([N+](=O)[O-])c1OC1CCCC1O.
What is the InChIKey of 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol?
The InChIKey is JWSVOXXMXSJQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-5-8(13)6-9(14(16)17)12(7)18-11-4-2-3-10(11)15/h5-6,10-11,15H,2-4H2,1H3.
What are the key properties of 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol?
2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol has a molecular weight of 316.15 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol is sourced from PubChem (CID 79843253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).