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

C13H7Cl2NO5 — CID 514865

IUPAC4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Cl2NO5/c14-9-3-2-8(6-10(9)15)21-12-4-1-7(13(17)18)5-11(12)16(19)20/h1-6H,(H,17,18)
InChIKeyOBLMPDYQGQXOHY-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.39
Rot. Bonds4

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

4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid (PubChem CID 514865) has the molecular formula C13H7Cl2NO5 and a molecular weight of 328.11 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid
PubChem CID514865
Molecular FormulaC13H7Cl2NO5
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Cl2NO5/c14-9-3-2-8(6-10(9)15)21-12-4-1-7(13(17)18)5-11(12)16(19)20/h1-6H,(H,17,18)
InChIKeyOBLMPDYQGQXOHY-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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid?
The IUPAC name of 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid (CID 514865) is 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid is O=C(O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid?
The InChIKey is OBLMPDYQGQXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO5/c14-9-3-2-8(6-10(9)15)21-12-4-1-7(13(17)18)5-11(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid?
4-(3,4-dichlorophenoxy)-3-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 4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 514865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).