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

C13H7Cl2NO5 — CID 104839490

IUPAC5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H7Cl2NO5/c14-7-4-5-10(8(6-7)13(17)18)21-11-3-1-2-9(15)12(11)16(19)20/h1-6H,(H,17,18)
InChIKeyZXPDYGLZGFBNFB-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.39
Rot. Bonds4

About 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid

5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid (PubChem CID 104839490) has the molecular formula C13H7Cl2NO5 and a molecular weight of 328.11 g/mol. Its IUPAC name is 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
PubChem CID104839490
Molecular FormulaC13H7Cl2NO5
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H7Cl2NO5/c14-7-4-5-10(8(6-7)13(17)18)21-11-3-1-2-9(15)12(11)16(19)20/h1-6H,(H,17,18)
InChIKeyZXPDYGLZGFBNFB-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-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid
CID 115541000
2-(3-chloro-2-nitrophenoxy)benzamide
CID 104835314
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
CID 162325333
CID 162325333
5-chloro-2-(3-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 62495102
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
5-chloro-2-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 63652911
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
5-chloro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 63460702
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid (CID 104839490) is 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid is O=C(O)c1cc(Cl)ccc1Oc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid?
The InChIKey is ZXPDYGLZGFBNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO5/c14-7-4-5-10(8(6-7)13(17)18)21-11-3-1-2-9(15)12(11)16(19)20/h1-6H,(H,17,18).
What are the key properties of 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid?
5-chloro-2-(3-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 5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 104839490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).