3-bromo-2-methoxy-1-methylnaphthalene

C12H11BrO — CID 97036456

IUPAC3-bromo-2-methoxy-1-methylnaphthalene
SMILESCOc1c(Br)cc2ccccc2c1C
InChIInChI=1S/C12H11BrO/c1-8-10-6-4-3-5-9(10)7-11(13)12(8)14-2/h3-7H,1-2H3
InChIKeyLBVVZWGAHFUIRR-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.92
Rot. Bonds1

About 3-bromo-2-methoxy-1-methylnaphthalene

3-bromo-2-methoxy-1-methylnaphthalene (PubChem CID 97036456) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 3-bromo-2-methoxy-1-methylnaphthalene.

Molecular Properties

Compound Name3-bromo-2-methoxy-1-methylnaphthalene
PubChem CID97036456
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name3-bromo-2-methoxy-1-methylnaphthalene
SMILESCOc1c(Br)cc2ccccc2c1C
InChIInChI=1S/C12H11BrO/c1-8-10-6-4-3-5-9(10)7-11(13)12(8)14-2/h3-7H,1-2H3
InChIKeyLBVVZWGAHFUIRR-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-1-methylnaphthalene?
The IUPAC name of 3-bromo-2-methoxy-1-methylnaphthalene (CID 97036456) is 3-bromo-2-methoxy-1-methylnaphthalene.
What is the SMILES notation for 3-bromo-2-methoxy-1-methylnaphthalene?
The canonical SMILES for 3-bromo-2-methoxy-1-methylnaphthalene is COc1c(Br)cc2ccccc2c1C.
What is the InChIKey of 3-bromo-2-methoxy-1-methylnaphthalene?
The InChIKey is LBVVZWGAHFUIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-8-10-6-4-3-5-9(10)7-11(13)12(8)14-2/h3-7H,1-2H3.
What are the key properties of 3-bromo-2-methoxy-1-methylnaphthalene?
3-bromo-2-methoxy-1-methylnaphthalene has a molecular weight of 251.12 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-1-methylnaphthalene is sourced from PubChem (CID 97036456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).