4-amino-3-chloronaphthalene-1,8-dicarboxylic acid

C12H8ClNO4 — CID 142641737

IUPAC4-amino-3-chloronaphthalene-1,8-dicarboxylic acid
SMILESNc1c(Cl)cc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C12H8ClNO4/c13-8-4-7(12(17)18)9-5(10(8)14)2-1-3-6(9)11(15)16/h1-4H,14H2,(H,15,16)(H,17,18)
InChIKeyBSMVFNFOTQGPNU-UHFFFAOYSA-N
MW265.65 g/mol
LogP2.47
Rot. Bonds2

About 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid

4-amino-3-chloronaphthalene-1,8-dicarboxylic acid (PubChem CID 142641737) has the molecular formula C12H8ClNO4 and a molecular weight of 265.65 g/mol. Its IUPAC name is 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloronaphthalene-1,8-dicarboxylic acid
PubChem CID142641737
Molecular FormulaC12H8ClNO4
Molecular Weight265.65 g/mol
Exact Mass265.01
IUPAC Name4-amino-3-chloronaphthalene-1,8-dicarboxylic acid
SMILESNc1c(Cl)cc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C12H8ClNO4/c13-8-4-7(12(17)18)9-5(10(8)14)2-1-3-6(9)11(15)16/h1-4H,14H2,(H,15,16)(H,17,18)
InChIKeyBSMVFNFOTQGPNU-UHFFFAOYSA-N
XLogP2.47
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-5-hydroxynaphthalene-1-carboxylic acid
CID 139711349
5-chloro-8-methylnaphthalene-1-carboxylic acid
CID 121008568
8-bromo-5-chloronaphthalene-1-carboxylic acid
CID 170119211
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
CID 130865309
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
benzo[h]quinoline-6,7-dicarboxylic acid
CID 67796843
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
8-chloro-5-nitronaphthalene-1-carboxylic acid
CID 131851989
3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
CID 115935660

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid (CID 142641737) is 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid is Nc1c(Cl)cc(C(=O)O)c2c(C(=O)O)cccc12.
What is the InChIKey of 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid?
The InChIKey is BSMVFNFOTQGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4/c13-8-4-7(12(17)18)9-5(10(8)14)2-1-3-6(9)11(15)16/h1-4H,14H2,(H,15,16)(H,17,18).
What are the key properties of 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid?
4-amino-3-chloronaphthalene-1,8-dicarboxylic acid has a molecular weight of 265.65 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloronaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 142641737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).