(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol

C12H9BrClNO5 — CID 61101709

IUPAC(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
SMILESCOc1c(Br)cc(Cl)cc1C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9BrClNO5/c1-19-12-7(4-6(14)5-8(12)13)11(16)9-2-3-10(20-9)15(17)18/h2-5,11,16H,1H3
InChIKeyXLLIBDODFMZHBG-UHFFFAOYSA-N
MW362.56 g/mol
LogP3.69
Rot. Bonds4

About (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol

(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol (PubChem CID 61101709) has the molecular formula C12H9BrClNO5 and a molecular weight of 362.56 g/mol. Its IUPAC name is (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol.

Molecular Properties

Compound Name(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
PubChem CID61101709
Molecular FormulaC12H9BrClNO5
Molecular Weight362.56 g/mol
Exact Mass360.94
IUPAC Name(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
SMILESCOc1c(Br)cc(Cl)cc1C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9BrClNO5/c1-19-12-7(4-6(14)5-8(12)13)11(16)9-2-3-10(20-9)15(17)18/h2-5,11,16H,1H3
InChIKeyXLLIBDODFMZHBG-UHFFFAOYSA-N
XLogP3.69
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.69
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 (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol?
The IUPAC name of (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol (CID 61101709) is (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol.
What is the SMILES notation for (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol?
The canonical SMILES for (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol is COc1c(Br)cc(Cl)cc1C(O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol?
The InChIKey is XLLIBDODFMZHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO5/c1-19-12-7(4-6(14)5-8(12)13)11(16)9-2-3-10(20-9)15(17)18/h2-5,11,16H,1H3.
What are the key properties of (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol?
(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol has a molecular weight of 362.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol is sourced from PubChem (CID 61101709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).