6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C12H13BrO2 — CID 84729994

IUPAC6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCC1(C(=O)O)CCCc2cc(Br)ccc21
InChIInChI=1S/C12H13BrO2/c1-12(11(14)15)6-2-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyHSGXIDDGZIAXEK-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.13
Rot. Bonds1

About 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 84729994) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID84729994
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCC1(C(=O)O)CCCc2cc(Br)ccc21
InChIInChI=1S/C12H13BrO2/c1-12(11(14)15)6-2-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyHSGXIDDGZIAXEK-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 84729994) is 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is CC1(C(=O)O)CCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is HSGXIDDGZIAXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-12(11(14)15)6-2-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 269.14 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 84729994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).