2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid

C14H12Br2O2 — CID 134893575

IUPAC2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCc1ccc2cc(C(Br)C(Br)C(=O)O)ccc2c1
InChIInChI=1S/C14H12Br2O2/c1-8-2-3-10-7-11(5-4-9(10)6-8)12(15)13(16)14(17)18/h2-7,12-13H,1H3,(H,17,18)
InChIKeyFTMFMTNTJJQTNL-UHFFFAOYSA-N
MW372.06 g/mol
LogP4.43
Rot. Bonds3

About 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid

2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid (PubChem CID 134893575) has the molecular formula C14H12Br2O2 and a molecular weight of 372.06 g/mol. Its IUPAC name is 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid
PubChem CID134893575
Molecular FormulaC14H12Br2O2
Molecular Weight372.06 g/mol
Exact Mass369.92
IUPAC Name2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCc1ccc2cc(C(Br)C(Br)C(=O)O)ccc2c1
InChIInChI=1S/C14H12Br2O2/c1-8-2-3-10-7-11(5-4-9(10)6-8)12(15)13(16)14(17)18/h2-7,12-13H,1H3,(H,17,18)
InChIKeyFTMFMTNTJJQTNL-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.06
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-(6-methylnaphthalen-2-yl)acetate
CID 70589990
2,4-diamino-4-(6-methylnaphthalen-2-yl)butanoic acid
CID 116942743
3-amino-2,2-dimethyl-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 116937993
2-(cyclopropylamino)-2-(6-methylnaphthalen-2-yl)acetic acid
CID 116857198
2,3-dibromo-3-(4-fluorophenyl)propanoic acid
CID 122714820
(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid
CID 148906960
2-[amino-(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116938681
1-(6-methylnaphthalen-2-yl)ethanethiol
CID 116866764
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
2-[bromo-(4-methylphenyl)methyl]naphthalene
CID 63437307
2-(2,5-dimethylhexan-3-yl)-6-methylnaphthalene;ethane
CID 143860570

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid?
The IUPAC name of 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid (CID 134893575) is 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid is Cc1ccc2cc(C(Br)C(Br)C(=O)O)ccc2c1.
What is the InChIKey of 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid?
The InChIKey is FTMFMTNTJJQTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O2/c1-8-2-3-10-7-11(5-4-9(10)6-8)12(15)13(16)14(17)18/h2-7,12-13H,1H3,(H,17,18).
What are the key properties of 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid?
2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid has a molecular weight of 372.06 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 134893575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).