3-(2,3-dichlorophenyl)-5-nitrobenzoic acid

C13H7Cl2NO4 — CID 53227665

IUPAC3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(Cl)c2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7Cl2NO4/c14-11-3-1-2-10(12(11)15)7-4-8(13(17)18)6-9(5-7)16(19)20/h1-6H,(H,17,18)
InChIKeyUXPSHYOXLLKNRU-UHFFFAOYSA-N
MW312.11 g/mol
LogP4.27
Rot. Bonds3

About 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid

3-(2,3-dichlorophenyl)-5-nitrobenzoic acid (PubChem CID 53227665) has the molecular formula C13H7Cl2NO4 and a molecular weight of 312.11 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
PubChem CID53227665
Molecular FormulaC13H7Cl2NO4
Molecular Weight312.11 g/mol
Exact Mass310.98
IUPAC Name3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(Cl)c2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7Cl2NO4/c14-11-3-1-2-10(12(11)15)7-4-8(13(17)18)6-9(5-7)16(19)20/h1-6H,(H,17,18)
InChIKeyUXPSHYOXLLKNRU-UHFFFAOYSA-N
XLogP4.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
3-(2,3-difluorophenyl)-5-nitrobenzoic acid
CID 53225943
3-amino-5-(2,3-dichlorophenyl)benzoic acid
CID 53227648
3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
CID 53225536
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
CID 115512523
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
CID 113447379
4-(2,3-dichlorophenyl)-2-nitrophenol
CID 53221696

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid (CID 53227665) is 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid is O=C(O)c1cc(-c2cccc(Cl)c2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid?
The InChIKey is UXPSHYOXLLKNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO4/c14-11-3-1-2-10(12(11)15)7-4-8(13(17)18)6-9(5-7)16(19)20/h1-6H,(H,17,18).
What are the key properties of 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid?
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid has a molecular weight of 312.11 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 53227665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).