1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene

C12H13BrFNO3 — CID 177331075

IUPAC1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(COC2CCC(F)C2)c1
InChIInChI=1S/C12H13BrFNO3/c13-9-3-8(4-11(5-9)15(16)17)7-18-12-2-1-10(14)6-12/h3-5,10,12H,1-2,6-7H2
InChIKeySXXPWBQCAMSAKY-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.76
Rot. Bonds4

About 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene

1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene (PubChem CID 177331075) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene
PubChem CID177331075
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(COC2CCC(F)C2)c1
InChIInChI=1S/C12H13BrFNO3/c13-9-3-8(4-11(5-9)15(16)17)7-18-12-2-1-10(14)6-12/h3-5,10,12H,1-2,6-7H2
InChIKeySXXPWBQCAMSAKY-UHFFFAOYSA-N
XLogP3.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene?
The IUPAC name of 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene (CID 177331075) is 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene.
What is the SMILES notation for 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene?
The canonical SMILES for 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene is O=[N+]([O-])c1cc(Br)cc(COC2CCC(F)C2)c1.
What is the InChIKey of 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene?
The InChIKey is SXXPWBQCAMSAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c13-9-3-8(4-11(5-9)15(16)17)7-18-12-2-1-10(14)6-12/h3-5,10,12H,1-2,6-7H2.
What are the key properties of 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene?
1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene has a molecular weight of 318.14 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-fluorocyclopentyl)oxymethyl]-5-nitrobenzene is sourced from PubChem (CID 177331075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).