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

C17H13BrNO5- — CID 7054856

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate
SMILESCc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2[O-])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/p-1
InChIKeyVRBVDQFFZKACNF-UHFFFAOYSA-M
MW391.20 g/mol
LogP4.41
Rot. Bonds4

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

2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate (PubChem CID 7054856) has the molecular formula C17H13BrNO5- and a molecular weight of 391.20 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate
PubChem CID7054856
Molecular FormulaC17H13BrNO5-
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate
SMILESCc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2[O-])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/p-1
InChIKeyVRBVDQFFZKACNF-UHFFFAOYSA-M
XLogP4.41
TPSA92.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 54.41
H-Bond Donors ≤ 50
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-nitrophenolate?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate (CID 7054856) is 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate is Cc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2[O-])o1.
What is the InChIKey of 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate?
The InChIKey is VRBVDQFFZKACNF-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate?
2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate has a molecular weight of 391.20 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 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-nitrophenolate is sourced from PubChem (CID 7054856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).