2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol

C13H16BrNO5 — CID 116542183

IUPAC2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OC1CCCC1O
InChIInChI=1S/C13H16BrNO5/c1-7(16)9-5-8(14)6-10(15(18)19)13(9)20-12-4-2-3-11(12)17/h5-7,11-12,16-17H,2-4H2,1H3
InChIKeyAKAKDTQGWKXCQA-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol

2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol (PubChem CID 116542183) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol
PubChem CID116542183
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OC1CCCC1O
InChIInChI=1S/C13H16BrNO5/c1-7(16)9-5-8(14)6-10(15(18)19)13(9)20-12-4-2-3-11(12)17/h5-7,11-12,16-17H,2-4H2,1H3
InChIKeyAKAKDTQGWKXCQA-UHFFFAOYSA-N
XLogP2.70
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol?
The IUPAC name of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol (CID 116542183) is 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol.
What is the SMILES notation for 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol?
The canonical SMILES for 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol is CC(O)c1cc(Br)cc([N+](=O)[O-])c1OC1CCCC1O.
What is the InChIKey of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol?
The InChIKey is AKAKDTQGWKXCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-7(16)9-5-8(14)6-10(15(18)19)13(9)20-12-4-2-3-11(12)17/h5-7,11-12,16-17H,2-4H2,1H3.
What are the key properties of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol?
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol has a molecular weight of 346.18 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol is sourced from PubChem (CID 116542183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).