cyclopentyl 2-bromo-3-nitrobenzoate

C12H12BrNO4 — CID 113367196

IUPACcyclopentyl 2-bromo-3-nitrobenzoate
SMILESO=C(OC1CCCC1)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H12BrNO4/c13-11-9(6-3-7-10(11)14(16)17)12(15)18-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2
InChIKeyOMUXAFGEHDTXED-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.46
Rot. Bonds3

About cyclopentyl 2-bromo-3-nitrobenzoate

cyclopentyl 2-bromo-3-nitrobenzoate (PubChem CID 113367196) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is cyclopentyl 2-bromo-3-nitrobenzoate.

Molecular Properties

Compound Namecyclopentyl 2-bromo-3-nitrobenzoate
PubChem CID113367196
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Namecyclopentyl 2-bromo-3-nitrobenzoate
SMILESO=C(OC1CCCC1)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H12BrNO4/c13-11-9(6-3-7-10(11)14(16)17)12(15)18-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2
InChIKeyOMUXAFGEHDTXED-UHFFFAOYSA-N
XLogP3.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
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

oxan-4-yl 2-chloro-3-nitrobenzoate
CID 112580718
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104967303
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
cyclohexyl 2-aminobenzoate
CID 24510
cyclobutyl 2-amino-3-bromobenzoate
CID 63113137
(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-bromo-3-nitrobenzoate?
The IUPAC name of cyclopentyl 2-bromo-3-nitrobenzoate (CID 113367196) is cyclopentyl 2-bromo-3-nitrobenzoate.
What is the SMILES notation for cyclopentyl 2-bromo-3-nitrobenzoate?
The canonical SMILES for cyclopentyl 2-bromo-3-nitrobenzoate is O=C(OC1CCCC1)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of cyclopentyl 2-bromo-3-nitrobenzoate?
The InChIKey is OMUXAFGEHDTXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-11-9(6-3-7-10(11)14(16)17)12(15)18-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2.
What are the key properties of cyclopentyl 2-bromo-3-nitrobenzoate?
cyclopentyl 2-bromo-3-nitrobenzoate has a molecular weight of 314.13 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-bromo-3-nitrobenzoate is sourced from PubChem (CID 113367196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).