2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol

C17H14BrNO5 — CID 2751439

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol
SMILESCc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2O)o1
InChIInChI=1S/C17H14BrNO5/c1-9-3-5-14(23-9)16(15-6-4-10(2)24-15)12-7-11(18)8-13(17(12)20)19(21)22/h3-8,16,20H,1-2H3
InChIKeyVRBVDQFFZKACNF-UHFFFAOYSA-N
MW392.21 g/mol
LogP5.05
Rot. Bonds4

About 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol

2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol (PubChem CID 2751439) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol
PubChem CID2751439
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol
SMILESCc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2O)o1
InChIInChI=1S/C17H14BrNO5/c1-9-3-5-14(23-9)16(15-6-4-10(2)24-15)12-7-11(18)8-13(17(12)20)19(21)22/h3-8,16,20H,1-2H3
InChIKeyVRBVDQFFZKACNF-UHFFFAOYSA-N
XLogP5.05
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.21
LogP ≤ 55.05
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 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol (CID 2751439) is 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol is Cc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2O)o1.
What is the InChIKey of 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol?
The InChIKey is VRBVDQFFZKACNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-9-3-5-14(23-9)16(15-6-4-10(2)24-15)12-7-11(18)8-13(17(12)20)19(21)22/h3-8,16,20H,1-2H3.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol?
2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol has a molecular weight of 392.21 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 2751439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).