5-acetyl-3-iodooxynaphthalene-2-carboxylic acid

C13H9IO4 — CID 174311034

IUPAC5-acetyl-3-iodooxynaphthalene-2-carboxylic acid
SMILESCC(=O)c1cccc2cc(C(=O)O)c(OI)cc12
InChIInChI=1S/C13H9IO4/c1-7(15)9-4-2-3-8-5-11(13(16)17)12(18-14)6-10(8)9/h2-6H,1H3,(H,16,17)
InChIKeyQBQBZKQYTPBMQT-UHFFFAOYSA-N
MW356.12 g/mol
LogP3.47
Rot. Bonds3

About 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid

5-acetyl-3-iodooxynaphthalene-2-carboxylic acid (PubChem CID 174311034) has the molecular formula C13H9IO4 and a molecular weight of 356.12 g/mol. Its IUPAC name is 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-3-iodooxynaphthalene-2-carboxylic acid
PubChem CID174311034
Molecular FormulaC13H9IO4
Molecular Weight356.12 g/mol
Exact Mass355.95
IUPAC Name5-acetyl-3-iodooxynaphthalene-2-carboxylic acid
SMILESCC(=O)c1cccc2cc(C(=O)O)c(OI)cc12
InChIInChI=1S/C13H9IO4/c1-7(15)9-4-2-3-8-5-11(13(16)17)12(18-14)6-10(8)9/h2-6H,1H3,(H,16,17)
InChIKeyQBQBZKQYTPBMQT-UHFFFAOYSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-acetyl-3-iodooxynaphthalene-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-(6,7-dimethoxynaphthalen-1-yl)ethanone
CID 54066039
3-acetyl-2-iodooxynaphthalene-1-carboxylic acid
CID 174323119
3-acetyl-2-acetyloxybenzoic acid
CID 18432402
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
CID 71368788
5-iodoanthracene-1-carboxylic acid
CID 139609518
1-(6-methylnaphthalen-1-yl)ethanone
CID 15563484
6,7-difluoronaphthalene-1-carboxylic acid
CID 10856682
3-acetyl-2-(trifluoromethoxy)benzoic acid
CID 174762676
2-(8-acetylnaphthalen-2-yl)acetic acid;hydrochloride
CID 67842535

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid?
The IUPAC name of 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid (CID 174311034) is 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid?
The canonical SMILES for 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid is CC(=O)c1cccc2cc(C(=O)O)c(OI)cc12.
What is the InChIKey of 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid?
The InChIKey is QBQBZKQYTPBMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IO4/c1-7(15)9-4-2-3-8-5-11(13(16)17)12(18-14)6-10(8)9/h2-6H,1H3,(H,16,17).
What are the key properties of 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid?
5-acetyl-3-iodooxynaphthalene-2-carboxylic acid has a molecular weight of 356.12 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-iodooxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 174311034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).