2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid

C10H8BrNO3 — CID 131551947

IUPAC2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
SMILESN#Cc1cc(CO)c(CC(=O)O)cc1Br
InChIInChI=1S/C10H8BrNO3/c11-9-2-6(3-10(14)15)8(5-13)1-7(9)4-12/h1-2,13H,3,5H2,(H,14,15)
InChIKeyZWDHNEYEASNOPI-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.44
Rot. Bonds3

About 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid

2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid (PubChem CID 131551947) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
PubChem CID131551947
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
SMILESN#Cc1cc(CO)c(CC(=O)O)cc1Br
InChIInChI=1S/C10H8BrNO3/c11-9-2-6(3-10(14)15)8(5-13)1-7(9)4-12/h1-2,13H,3,5H2,(H,14,15)
InChIKeyZWDHNEYEASNOPI-UHFFFAOYSA-N
XLogP1.44
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131551945
2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
CID 171013042
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131550866
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439
2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid
CID 119005976
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid (CID 131551947) is 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid is N#Cc1cc(CO)c(CC(=O)O)cc1Br.
What is the InChIKey of 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid?
The InChIKey is ZWDHNEYEASNOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-9-2-6(3-10(14)15)8(5-13)1-7(9)4-12/h1-2,13H,3,5H2,(H,14,15).
What are the key properties of 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid?
2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid has a molecular weight of 270.08 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid is sourced from PubChem (CID 131551947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).