3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid

C13H7Cl2NO5 — CID 107186652

IUPAC3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1Cl
InChIInChI=1S/C13H7Cl2NO5/c14-9-3-1-2-4-11(9)21-12-8(13(17)18)5-7(16(19)20)6-10(12)15/h1-6H,(H,17,18)
InChIKeyVGOWBLBUBGAPAD-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.39
Rot. Bonds4

About 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid

3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid (PubChem CID 107186652) has the molecular formula C13H7Cl2NO5 and a molecular weight of 328.11 g/mol. Its IUPAC name is 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
PubChem CID107186652
Molecular FormulaC13H7Cl2NO5
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1Cl
InChIInChI=1S/C13H7Cl2NO5/c14-9-3-1-2-4-11(9)21-12-8(13(17)18)5-7(16(19)20)6-10(12)15/h1-6H,(H,17,18)
InChIKeyVGOWBLBUBGAPAD-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-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186728
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186650
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258
[2-(2,6-dichloro-4-nitrophenoxy)phenyl]methanamine
CID 62099310
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid (CID 107186652) is 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1Cl.
What is the InChIKey of 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid?
The InChIKey is VGOWBLBUBGAPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO5/c14-9-3-1-2-4-11(9)21-12-8(13(17)18)5-7(16(19)20)6-10(12)15/h1-6H,(H,17,18).
What are the key properties of 3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid?
3-chloro-2-(2-chlorophenoxy)-5-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-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 107186652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).