4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid

C13H7Cl2NO5 — CID 63082703

IUPAC4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7Cl2NO5/c14-7-1-3-9(13(17)18)11(5-7)21-12-6-8(15)2-4-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyMQPQPHMLWRGLRI-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.39
Rot. Bonds4

About 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid

4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid (PubChem CID 63082703) has the molecular formula C13H7Cl2NO5 and a molecular weight of 328.11 g/mol. Its IUPAC name is 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
PubChem CID63082703
Molecular FormulaC13H7Cl2NO5
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7Cl2NO5/c14-7-1-3-9(13(17)18)11(5-7)21-12-6-8(15)2-4-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyMQPQPHMLWRGLRI-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

2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
CID 115994733
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
4-chloro-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 61396053
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid?
The IUPAC name of 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid (CID 63082703) is 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Cl)cc1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid?
The InChIKey is MQPQPHMLWRGLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO5/c14-7-1-3-9(13(17)18)11(5-7)21-12-6-8(15)2-4-10(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid?
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic 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 4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 63082703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).