5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid

C12H11BrClNO6 — CID 62299764

IUPAC5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H11BrClNO6/c13-8-3-6(14)4-9(15(18)19)11(8)20-5-7-1-2-10(21-7)12(16)17/h3-4,7,10H,1-2,5H2,(H,16,17)
InChIKeyLLZRSJNRTJODFL-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.02
Rot. Bonds5

About 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid

5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 62299764) has the molecular formula C12H11BrClNO6 and a molecular weight of 380.58 g/mol. Its IUPAC name is 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID62299764
Molecular FormulaC12H11BrClNO6
Molecular Weight380.58 g/mol
Exact Mass378.95
IUPAC Name5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H11BrClNO6/c13-8-3-6(14)4-9(15(18)19)11(8)20-5-7-1-2-10(21-7)12(16)17/h3-4,7,10H,1-2,5H2,(H,16,17)
InChIKeyLLZRSJNRTJODFL-UHFFFAOYSA-N
XLogP3.02
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid (CID 62299764) is 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])O1.
What is the InChIKey of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is LLZRSJNRTJODFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO6/c13-8-3-6(14)4-9(15(18)19)11(8)20-5-7-1-2-10(21-7)12(16)17/h3-4,7,10H,1-2,5H2,(H,16,17).
What are the key properties of 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 380.58 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).