2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid

C10H8BrNO3 — CID 131550866

IUPAC2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)ccc(CO)c1Br
InChIInChI=1S/C10H8BrNO3/c11-10-7(5-13)2-1-6(3-9(14)15)8(10)4-12/h1-2,13H,3,5H2,(H,14,15)
InChIKeyXDBUELLFDAIKBI-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.44
Rot. Bonds3

About 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid

2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid (PubChem CID 131550866) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
PubChem CID131550866
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)ccc(CO)c1Br
InChIInChI=1S/C10H8BrNO3/c11-10-7(5-13)2-1-6(3-9(14)15)8(10)4-12/h1-2,13H,3,5H2,(H,14,15)
InChIKeyXDBUELLFDAIKBI-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-(2-bromo-4-cyano-3-fluorophenyl)acetic acid
CID 118999427
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
CID 131551947
2-[5-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131551945
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
CID 118823200
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid
CID 130935548

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid (CID 131550866) is 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid is N#Cc1c(CC(=O)O)ccc(CO)c1Br.
What is the InChIKey of 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid?
The InChIKey is XDBUELLFDAIKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-10-7(5-13)2-1-6(3-9(14)15)8(10)4-12/h1-2,13H,3,5H2,(H,14,15).
What are the key properties of 2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid?
2-[3-bromo-2-cyano-4-(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-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid is sourced from PubChem (CID 131550866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).