5-bromo-6-pentylnaphthalene-2-carboxylic acid

C16H17BrO2 — CID 56654452

IUPAC5-bromo-6-pentylnaphthalene-2-carboxylic acid
SMILESCCCCCc1ccc2cc(C(=O)O)ccc2c1Br
InChIInChI=1S/C16H17BrO2/c1-2-3-4-5-11-6-7-12-10-13(16(18)19)8-9-14(12)15(11)17/h6-10H,2-5H2,1H3,(H,18,19)
InChIKeyFWVPHYUPRFVJTC-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.03
Rot. Bonds5

About 5-bromo-6-pentylnaphthalene-2-carboxylic acid

5-bromo-6-pentylnaphthalene-2-carboxylic acid (PubChem CID 56654452) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 5-bromo-6-pentylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-pentylnaphthalene-2-carboxylic acid
PubChem CID56654452
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name5-bromo-6-pentylnaphthalene-2-carboxylic acid
SMILESCCCCCc1ccc2cc(C(=O)O)ccc2c1Br
InChIInChI=1S/C16H17BrO2/c1-2-3-4-5-11-6-7-12-10-13(16(18)19)8-9-14(12)15(11)17/h6-10H,2-5H2,1H3,(H,18,19)
InChIKeyFWVPHYUPRFVJTC-UHFFFAOYSA-N
XLogP5.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-pentylnaphthalene-2-carboxylic acid?
The IUPAC name of 5-bromo-6-pentylnaphthalene-2-carboxylic acid (CID 56654452) is 5-bromo-6-pentylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-pentylnaphthalene-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-pentylnaphthalene-2-carboxylic acid is CCCCCc1ccc2cc(C(=O)O)ccc2c1Br.
What is the InChIKey of 5-bromo-6-pentylnaphthalene-2-carboxylic acid?
The InChIKey is FWVPHYUPRFVJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-2-3-4-5-11-6-7-12-10-13(16(18)19)8-9-14(12)15(11)17/h6-10H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-bromo-6-pentylnaphthalene-2-carboxylic acid?
5-bromo-6-pentylnaphthalene-2-carboxylic acid has a molecular weight of 321.21 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-pentylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 56654452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).