2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid

C14H17BrO2 — CID 115057405

IUPAC2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
SMILESCC1(C)c2cccc(Br)c2CCC1CC(=O)O
InChIInChI=1S/C14H17BrO2/c1-14(2)9(8-13(16)17)6-7-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyRSRVQCZHORODBU-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.76
Rot. Bonds2

About 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid

2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid (PubChem CID 115057405) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
PubChem CID115057405
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
SMILESCC1(C)c2cccc(Br)c2CCC1CC(=O)O
InChIInChI=1S/C14H17BrO2/c1-14(2)9(8-13(16)17)6-7-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyRSRVQCZHORODBU-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(2-bromophenyl)-2-methylcyclopropyl]acetic acid
CID 84712336
2-(8-chloro-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
CID 115057193
5-bromospiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-carboxylic acid
CID 115057136
2-(5-methoxyspiro[3,4-dihydro-2H-naphthalene-1,4'-oxane]-2-yl)acetic acid
CID 115057435
(4-bromo-1-methyl-2,3-dihydroinden-1-yl)methanamine
CID 84728034
2-[(2S)-4-bromo-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 97029289
8-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 115010739
methyl 2-(4-bromo-2,3-dihydro-1H-inden-1-yl)acetate
CID 131278593
2-(8-hydroxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopropane]-2-yl)acetic acid
CID 115057219
5-bromospiro[3,4-dihydro-2H-naphthalene-1,1'-cyclohexane]-2-amine
CID 115057137
2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017376
methyl 4-bromo-1-fluoro-2,3-dihydroindene-1-carboxylate
CID 102098459

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid?
The IUPAC name of 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid (CID 115057405) is 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid is CC1(C)c2cccc(Br)c2CCC1CC(=O)O.
What is the InChIKey of 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid?
The InChIKey is RSRVQCZHORODBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-14(2)9(8-13(16)17)6-7-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid?
2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid has a molecular weight of 297.19 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid is sourced from PubChem (CID 115057405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).