4,5-dichloronaphthalene-1-carboxylic acid

C11H6Cl2O2 — CID 56990997

IUPAC4,5-dichloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c(Cl)cccc12
InChIInChI=1S/C11H6Cl2O2/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h1-5H,(H,14,15)
InChIKeyXRPPHFXRQVNVCD-UHFFFAOYSA-N
MW241.07 g/mol
LogP3.84
Rot. Bonds1

About 4,5-dichloronaphthalene-1-carboxylic acid

4,5-dichloronaphthalene-1-carboxylic acid (PubChem CID 56990997) has the molecular formula C11H6Cl2O2 and a molecular weight of 241.07 g/mol. Its IUPAC name is 4,5-dichloronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dichloronaphthalene-1-carboxylic acid
PubChem CID56990997
Molecular FormulaC11H6Cl2O2
Molecular Weight241.07 g/mol
Exact Mass239.97
IUPAC Name4,5-dichloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c(Cl)cccc12
InChIInChI=1S/C11H6Cl2O2/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h1-5H,(H,14,15)
InChIKeyXRPPHFXRQVNVCD-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

8-chloro-5-hydroxynaphthalene-1-carboxylic acid
CID 139711349
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
1,5-dichloroisoquinoline-4-carboxylic acid
CID 84703045
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
8-bromo-5-chloronaphthalene-1-carboxylic acid
CID 170119211
5-chloro-8-methylnaphthalene-1-carboxylic acid
CID 121008568
8-chloro-5-nitronaphthalene-1-carboxylic acid
CID 131851989
8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid
CID 88778420
acenaphthylene-5-carboxylic acid;1H-azepine;benzene
CID 174691465
5-chloro-8-methoxy-9H-carbazole-1-carboxylic acid
CID 21399949
4-amino-3-chloronaphthalene-1,8-dicarboxylic acid
CID 142641737

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloronaphthalene-1-carboxylic acid?
The IUPAC name of 4,5-dichloronaphthalene-1-carboxylic acid (CID 56990997) is 4,5-dichloronaphthalene-1-carboxylic acid.
What is the SMILES notation for 4,5-dichloronaphthalene-1-carboxylic acid?
The canonical SMILES for 4,5-dichloronaphthalene-1-carboxylic acid is O=C(O)c1ccc(Cl)c2c(Cl)cccc12.
What is the InChIKey of 4,5-dichloronaphthalene-1-carboxylic acid?
The InChIKey is XRPPHFXRQVNVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2O2/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h1-5H,(H,14,15).
What are the key properties of 4,5-dichloronaphthalene-1-carboxylic acid?
4,5-dichloronaphthalene-1-carboxylic acid has a molecular weight of 241.07 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloronaphthalene-1-carboxylic acid is sourced from PubChem (CID 56990997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).