2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran

C16H12Br2O — CID 79597785

IUPAC2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran
SMILESCc1ccoc1C(Br)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H12Br2O/c1-10-8-9-19-16(10)15(18)13-6-7-14(17)12-5-3-2-4-11(12)13/h2-9,15H,1H3
InChIKeyWRPQBSHQGGURPZ-UHFFFAOYSA-N
MW380.08 g/mol
LogP5.99
Rot. Bonds2

About 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran

2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran (PubChem CID 79597785) has the molecular formula C16H12Br2O and a molecular weight of 380.08 g/mol. Its IUPAC name is 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran.

Molecular Properties

Compound Name2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran
PubChem CID79597785
Molecular FormulaC16H12Br2O
Molecular Weight380.08 g/mol
Exact Mass377.93
IUPAC Name2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran
SMILESCc1ccoc1C(Br)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H12Br2O/c1-10-8-9-19-16(10)15(18)13-6-7-14(17)12-5-3-2-4-11(12)13/h2-9,15H,1H3
InChIKeyWRPQBSHQGGURPZ-UHFFFAOYSA-N
XLogP5.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran?
The IUPAC name of 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran (CID 79597785) is 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran.
What is the SMILES notation for 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran?
The canonical SMILES for 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran is Cc1ccoc1C(Br)c1ccc(Br)c2ccccc12.
What is the InChIKey of 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran?
The InChIKey is WRPQBSHQGGURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O/c1-10-8-9-19-16(10)15(18)13-6-7-14(17)12-5-3-2-4-11(12)13/h2-9,15H,1H3.
What are the key properties of 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran?
2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran has a molecular weight of 380.08 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran is sourced from PubChem (CID 79597785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).