2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

C12H12BrNO3 — CID 135740687

IUPAC2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1cc(CBr)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H12BrNO3/c13-7-9-4-8(2-1-3-14)5-10(6-9)11(15)12(16)17/h4-6,11,15H,1-2,7H2,(H,16,17)
InChIKeyZZVVPSFNDCXECN-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.16
Rot. Bonds5

About 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 135740687) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
PubChem CID135740687
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1cc(CBr)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H12BrNO3/c13-7-9-4-8(2-1-3-14)5-10(6-9)11(15)12(16)17/h4-6,11,15H,1-2,7H2,(H,16,17)
InChIKeyZZVVPSFNDCXECN-UHFFFAOYSA-N
XLogP2.16
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-[3-(3-bromopropyl)-5-cyanophenyl]-2-hydroxyacetic acid
CID 134656556
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 119000084
2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656109
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
CID 134621487
2-hydroxy-2-[3-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-[3-amino-5-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656061

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (CID 135740687) is 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is N#CCCc1cc(CBr)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is ZZVVPSFNDCXECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-7-9-4-8(2-1-3-14)5-10(6-9)11(15)12(16)17/h4-6,11,15H,1-2,7H2,(H,16,17).
What are the key properties of 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 298.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).