3-chloro-2-(3-nitrophenoxy)benzoic acid

C13H8ClNO5 — CID 104629375

IUPAC3-chloro-2-(3-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO5/c14-11-6-2-5-10(13(16)17)12(11)20-9-4-1-3-8(7-9)15(18)19/h1-7H,(H,16,17)
InChIKeyOBSPTJJQXYCENO-UHFFFAOYSA-N
MW293.66 g/mol
LogP3.74
Rot. Bonds4

About 3-chloro-2-(3-nitrophenoxy)benzoic acid

3-chloro-2-(3-nitrophenoxy)benzoic acid (PubChem CID 104629375) has the molecular formula C13H8ClNO5 and a molecular weight of 293.66 g/mol. Its IUPAC name is 3-chloro-2-(3-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(3-nitrophenoxy)benzoic acid
PubChem CID104629375
Molecular FormulaC13H8ClNO5
Molecular Weight293.66 g/mol
Exact Mass293.01
IUPAC Name3-chloro-2-(3-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClNO5/c14-11-6-2-5-10(13(16)17)12(11)20-9-4-1-3-8(7-9)15(18)19/h1-7H,(H,16,17)
InChIKeyOBSPTJJQXYCENO-UHFFFAOYSA-N
XLogP3.74
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.66
LogP ≤ 53.74
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

6-chloro-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 63376850
3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 104629531
3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
CID 114067369
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695
2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid
CID 23433489
6-methyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 62701074
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186650
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
5-(3-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404033
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-nitrophenoxy)benzoic acid?
The IUPAC name of 3-chloro-2-(3-nitrophenoxy)benzoic acid (CID 104629375) is 3-chloro-2-(3-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-chloro-2-(3-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-chloro-2-(3-nitrophenoxy)benzoic acid is O=C(O)c1cccc(Cl)c1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-2-(3-nitrophenoxy)benzoic acid?
The InChIKey is OBSPTJJQXYCENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO5/c14-11-6-2-5-10(13(16)17)12(11)20-9-4-1-3-8(7-9)15(18)19/h1-7H,(H,16,17).
What are the key properties of 3-chloro-2-(3-nitrophenoxy)benzoic acid?
3-chloro-2-(3-nitrophenoxy)benzoic acid has a molecular weight of 293.66 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-nitrophenoxy)benzoic acid is sourced from PubChem (CID 104629375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).