2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid

C13H7BrClNO5 — CID 107186650

IUPAC2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccc(Br)cc1
InChIInChI=1S/C13H7BrClNO5/c14-7-1-3-9(4-2-7)21-12-10(13(17)18)5-8(16(19)20)6-11(12)15/h1-6H,(H,17,18)
InChIKeyDRYPXWQNCJYAEL-UHFFFAOYSA-N
MW372.56 g/mol
LogP4.50
Rot. Bonds4

About 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid

2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid (PubChem CID 107186650) has the molecular formula C13H7BrClNO5 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
PubChem CID107186650
Molecular FormulaC13H7BrClNO5
Molecular Weight372.56 g/mol
Exact Mass370.92
IUPAC Name2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccc(Br)cc1
InChIInChI=1S/C13H7BrClNO5/c14-7-1-3-9(4-2-7)21-12-10(13(17)18)5-8(16(19)20)6-11(12)15/h1-6H,(H,17,18)
InChIKeyDRYPXWQNCJYAEL-UHFFFAOYSA-N
XLogP4.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 54.50
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-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186728
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
The IUPAC name of 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid (CID 107186650) is 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
The InChIKey is DRYPXWQNCJYAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO5/c14-7-1-3-9(4-2-7)21-12-10(13(17)18)5-8(16(19)20)6-11(12)15/h1-6H,(H,17,18).
What are the key properties of 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid has a molecular weight of 372.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 107186650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).