5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid

C13H9ClO3 — CID 166784662

IUPAC5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid
SMILESCc1ccc2c(C(=O)Cl)cccc2c1C(=O)O
InChIInChI=1S/C13H9ClO3/c1-7-5-6-8-9(11(7)13(16)17)3-2-4-10(8)12(14)15/h2-6H,1H3,(H,16,17)
InChIKeyIOVFQHNBORWCPR-UHFFFAOYSA-N
MW248.66 g/mol
LogP3.23
Rot. Bonds2

About 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid

5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid (PubChem CID 166784662) has the molecular formula C13H9ClO3 and a molecular weight of 248.66 g/mol. Its IUPAC name is 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid
PubChem CID166784662
Molecular FormulaC13H9ClO3
Molecular Weight248.66 g/mol
Exact Mass248.02
IUPAC Name5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid
SMILESCc1ccc2c(C(=O)Cl)cccc2c1C(=O)O
InChIInChI=1S/C13H9ClO3/c1-7-5-6-8-9(11(7)13(16)17)3-2-4-10(8)12(14)15/h2-6H,1H3,(H,16,17)
InChIKeyIOVFQHNBORWCPR-UHFFFAOYSA-N
XLogP3.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,10-dimethylperylene-3-carbonyl chloride
CID 59847145
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
2,4-dimethylnaphthalene-1-carboxylic acid
CID 100912182
naphthalene-1,4,5-tricarbonyl chloride
CID 139807498
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
5-chloro-8-methylnaphthalene-1-carboxylic acid
CID 121008568
10-methylanthracene-1,9-dicarboxylic acid
CID 10707846
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
2-acetyl-3-methylbenzoic acid
CID 23423450
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
2-iodo-3,6-dimethylbenzoyl chloride
CID 171002077
3-methoxy-5-methylnaphthalene-1-carbonyl chloride
CID 11075375

Frequently Asked Questions

What is the IUPAC name of 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid (CID 166784662) is 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid is Cc1ccc2c(C(=O)Cl)cccc2c1C(=O)O.
What is the InChIKey of 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid?
The InChIKey is IOVFQHNBORWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3/c1-7-5-6-8-9(11(7)13(16)17)3-2-4-10(8)12(14)15/h2-6H,1H3,(H,16,17).
What are the key properties of 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid?
5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid has a molecular weight of 248.66 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbonochloridoyl-2-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 166784662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).