3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid

C13H7Cl2NO5 — CID 82777157

IUPAC3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C13H7Cl2NO5/c14-8-2-1-3-10(12(8)15)21-11-6-7(13(17)18)4-5-9(11)16(19)20/h1-6H,(H,17,18)
InChIKeyKHHPXTYDMHWTCO-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.39
Rot. Bonds4

About 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid

3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid (PubChem CID 82777157) has the molecular formula C13H7Cl2NO5 and a molecular weight of 328.11 g/mol. Its IUPAC name is 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
PubChem CID82777157
Molecular FormulaC13H7Cl2NO5
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C13H7Cl2NO5/c14-8-2-1-3-10(12(8)15)21-11-6-7(13(17)18)4-5-9(11)16(19)20/h1-6H,(H,17,18)
InChIKeyKHHPXTYDMHWTCO-UHFFFAOYSA-N
XLogP4.39
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
CID 116688858
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
CID 107078079
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid?
The IUPAC name of 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid (CID 82777157) is 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Oc2cccc(Cl)c2Cl)c1.
What is the InChIKey of 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid?
The InChIKey is KHHPXTYDMHWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO5/c14-8-2-1-3-10(12(8)15)21-11-6-7(13(17)18)4-5-9(11)16(19)20/h1-6H,(H,17,18).
What are the key properties of 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid?
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid has a molecular weight of 328.11 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 82777157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).