3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid

C12H5Cl2NO6 — CID 142641770

IUPAC3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c(Cl)c(Cl)cc(C(=O)O)c12
InChIInChI=1S/C12H5Cl2NO6/c13-6-3-5(12(18)19)8-4(11(16)17)1-2-7(15(20)21)9(8)10(6)14/h1-3H,(H,16,17)(H,18,19)
InChIKeyUYUOZGPDLIMZQY-UHFFFAOYSA-N
MW330.08 g/mol
LogP3.45
Rot. Bonds3

About 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid

3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid (PubChem CID 142641770) has the molecular formula C12H5Cl2NO6 and a molecular weight of 330.08 g/mol. Its IUPAC name is 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
PubChem CID142641770
Molecular FormulaC12H5Cl2NO6
Molecular Weight330.08 g/mol
Exact Mass328.95
IUPAC Name3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c(Cl)c(Cl)cc(C(=O)O)c12
InChIInChI=1S/C12H5Cl2NO6/c13-6-3-5(12(18)19)8-4(11(16)17)1-2-7(15(20)21)9(8)10(6)14/h1-3H,(H,16,17)(H,18,19)
InChIKeyUYUOZGPDLIMZQY-UHFFFAOYSA-N
XLogP3.45
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
8-chloro-5-nitronaphthalene-1-carboxylic acid
CID 131851989
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
4-carboxy-3-nitrophenolate
CID 54708016
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
CID 54574111
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid (CID 142641770) is 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2c(Cl)c(Cl)cc(C(=O)O)c12.
What is the InChIKey of 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid?
The InChIKey is UYUOZGPDLIMZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2NO6/c13-6-3-5(12(18)19)8-4(11(16)17)1-2-7(15(20)21)9(8)10(6)14/h1-3H,(H,16,17)(H,18,19).
What are the key properties of 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid?
3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid has a molecular weight of 330.08 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 142641770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).