2-(3-bromophenoxy)-3-nitrobenzoic acid

C13H8BrNO5 — CID 115930695

IUPAC2-(3-bromophenoxy)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Oc1cccc(Br)c1
InChIInChI=1S/C13H8BrNO5/c14-8-3-1-4-9(7-8)20-12-10(13(16)17)5-2-6-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyAAHGKESYKYTLHS-UHFFFAOYSA-N
MW338.11 g/mol
LogP3.85
Rot. Bonds4

About 2-(3-bromophenoxy)-3-nitrobenzoic acid

2-(3-bromophenoxy)-3-nitrobenzoic acid (PubChem CID 115930695) has the molecular formula C13H8BrNO5 and a molecular weight of 338.11 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-bromophenoxy)-3-nitrobenzoic acid
PubChem CID115930695
Molecular FormulaC13H8BrNO5
Molecular Weight338.11 g/mol
Exact Mass336.96
IUPAC Name2-(3-bromophenoxy)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Oc1cccc(Br)c1
InChIInChI=1S/C13H8BrNO5/c14-8-3-1-4-9(7-8)20-12-10(13(16)17)5-2-6-11(12)15(18)19/h1-7H,(H,16,17)
InChIKeyAAHGKESYKYTLHS-UHFFFAOYSA-N
XLogP3.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 53.85
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

4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-(3-bromophenoxy)-3-nitroquinoline
CID 103963835
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
4-(3-bromophenoxy)-2-chlorobenzoic acid
CID 63512624
benzene;2-nitrobenzoic acid
CID 19891435
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
CID 83005296

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-3-nitrobenzoic acid?
The IUPAC name of 2-(3-bromophenoxy)-3-nitrobenzoic acid (CID 115930695) is 2-(3-bromophenoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-bromophenoxy)-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-bromophenoxy)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Oc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-3-nitrobenzoic acid?
The InChIKey is AAHGKESYKYTLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO5/c14-8-3-1-4-9(7-8)20-12-10(13(16)17)5-2-6-11(12)15(18)19/h1-7H,(H,16,17).
What are the key properties of 2-(3-bromophenoxy)-3-nitrobenzoic acid?
2-(3-bromophenoxy)-3-nitrobenzoic acid has a molecular weight of 338.11 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 115930695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).