2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid

C14H7BrINO3 — CID 107732348

IUPAC2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
SMILESN#Cc1cc(Br)ccc1Oc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H7BrINO3/c15-9-1-3-12(8(5-9)7-17)20-13-4-2-10(16)6-11(13)14(18)19/h1-6H,(H,18,19)
InChIKeyXWKDCUOQPKSPCW-UHFFFAOYSA-N
MW444.02 g/mol
LogP4.42
Rot. Bonds3

About 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid

2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid (PubChem CID 107732348) has the molecular formula C14H7BrINO3 and a molecular weight of 444.02 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
PubChem CID107732348
Molecular FormulaC14H7BrINO3
Molecular Weight444.02 g/mol
Exact Mass442.87
IUPAC Name2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
SMILESN#Cc1cc(Br)ccc1Oc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H7BrINO3/c15-9-1-3-12(8(5-9)7-17)20-13-4-2-10(16)6-11(13)14(18)19/h1-6H,(H,18,19)
InChIKeyXWKDCUOQPKSPCW-UHFFFAOYSA-N
XLogP4.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
2-[(5-bromo-2-pyridinyl)oxy]-5-iodobenzoic acid
CID 107732384
4-bromo-2-(5-chloro-2-cyanophenoxy)benzoic acid
CID 63082119
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
2-bromo-3-cyano-5-iodobenzoic acid
CID 119004793
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid?
The IUPAC name of 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid (CID 107732348) is 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid?
The canonical SMILES for 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid is N#Cc1cc(Br)ccc1Oc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid?
The InChIKey is XWKDCUOQPKSPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrINO3/c15-9-1-3-12(8(5-9)7-17)20-13-4-2-10(16)6-11(13)14(18)19/h1-6H,(H,18,19).
What are the key properties of 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid?
2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid has a molecular weight of 444.02 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid is sourced from PubChem (CID 107732348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).