7-bromo-1-ethylnaphthalene-2-carboxylic acid

C13H11BrO2 — CID 115057709

IUPAC7-bromo-1-ethylnaphthalene-2-carboxylic acid
SMILESCCc1c(C(=O)O)ccc2ccc(Br)cc12
InChIInChI=1S/C13H11BrO2/c1-2-10-11(13(15)16)6-4-8-3-5-9(14)7-12(8)10/h3-7H,2H2,1H3,(H,15,16)
InChIKeyPOKKJCLUSJJRSJ-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.86
Rot. Bonds2

About 7-bromo-1-ethylnaphthalene-2-carboxylic acid

7-bromo-1-ethylnaphthalene-2-carboxylic acid (PubChem CID 115057709) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 7-bromo-1-ethylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1-ethylnaphthalene-2-carboxylic acid
PubChem CID115057709
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name7-bromo-1-ethylnaphthalene-2-carboxylic acid
SMILESCCc1c(C(=O)O)ccc2ccc(Br)cc12
InChIInChI=1S/C13H11BrO2/c1-2-10-11(13(15)16)6-4-8-3-5-9(14)7-12(8)10/h3-7H,2H2,1H3,(H,15,16)
InChIKeyPOKKJCLUSJJRSJ-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-bromo-1-ethylnaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylnaphthalene-2-carboxylic acid
CID 22762218
6-bromo-1-methylnaphthalene-2-carboxylic acid
CID 53420865
6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
CID 21061136
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
6-bromonaphthalene-1,2-dicarboxylic acid
CID 90010448
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160910807
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
2,4-dibromobenzoic acid
CID 11896
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-ethylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-bromo-1-ethylnaphthalene-2-carboxylic acid (CID 115057709) is 7-bromo-1-ethylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-bromo-1-ethylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-bromo-1-ethylnaphthalene-2-carboxylic acid is CCc1c(C(=O)O)ccc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-1-ethylnaphthalene-2-carboxylic acid?
The InChIKey is POKKJCLUSJJRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2/c1-2-10-11(13(15)16)6-4-8-3-5-9(14)7-12(8)10/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 7-bromo-1-ethylnaphthalene-2-carboxylic acid?
7-bromo-1-ethylnaphthalene-2-carboxylic acid has a molecular weight of 279.13 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-ethylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 115057709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).