4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid

C14H7Br2NO3 — CID 114895237

IUPAC4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
SMILESN#Cc1cc(Br)ccc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H7Br2NO3/c15-9-2-4-12(8(5-9)7-17)20-13-6-10(16)1-3-11(13)14(18)19/h1-6H,(H,18,19)
InChIKeyOVNYERUZEXBQHT-UHFFFAOYSA-N
MW397.02 g/mol
LogP4.57
Rot. Bonds3

About 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid

4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid (PubChem CID 114895237) has the molecular formula C14H7Br2NO3 and a molecular weight of 397.02 g/mol. Its IUPAC name is 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
PubChem CID114895237
Molecular FormulaC14H7Br2NO3
Molecular Weight397.02 g/mol
Exact Mass394.88
IUPAC Name4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
SMILESN#Cc1cc(Br)ccc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H7Br2NO3/c15-9-2-4-12(8(5-9)7-17)20-13-6-10(16)1-3-11(13)14(18)19/h1-6H,(H,18,19)
InChIKeyOVNYERUZEXBQHT-UHFFFAOYSA-N
XLogP4.57
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.02
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
4-bromo-2-(5-chloro-2-cyanophenoxy)benzoic acid
CID 63082119
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
CID 107732348
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid
CID 62683663
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66093715
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid (CID 114895237) is 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid is N#Cc1cc(Br)ccc1Oc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid?
The InChIKey is OVNYERUZEXBQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2NO3/c15-9-2-4-12(8(5-9)7-17)20-13-6-10(16)1-3-11(13)14(18)19/h1-6H,(H,18,19).
What are the key properties of 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid?
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid has a molecular weight of 397.02 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid is sourced from PubChem (CID 114895237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).