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

C13H15BrO3 — CID 115616483

IUPAC6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCCOC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H15BrO3/c1-2-17-13(12(15)16)6-5-9-7-11(14)4-3-10(9)8-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyMXSILIQGIYSKGV-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.80
Rot. Bonds3

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

6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 115616483) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID115616483
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCCOC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H15BrO3/c1-2-17-13(12(15)16)6-5-9-7-11(14)4-3-10(9)8-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyMXSILIQGIYSKGV-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(2-amino-6-bromo-3,4-dihydro-1H-naphthalen-2-yl)acetate
CID 79849161
2-amino-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 57352291
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
CID 64527960
6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 63630625
ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630637
2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
CID 66099185
6-bromo-2-(propoxymethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 79567932
6-bromo-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 18545988
methyl 6-bromo-2-(cyclopropylmethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630814
2-(7-bromo-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetic acid
CID 63633057
(1S)-1-amino-5-bromo-2,3-dihydroindene-1-carboxylic acid
CID 118956982

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 115616483) is 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CCOC1(C(=O)O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is MXSILIQGIYSKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-17-13(12(15)16)6-5-9-7-11(14)4-3-10(9)8-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 115616483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).