2-(4-amino-2-bromo-5-cyanophenyl)acetic acid

C9H7BrN2O2 — CID 171013042

IUPAC2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
SMILESN#Cc1cc(CC(=O)O)c(Br)cc1N
InChIInChI=1S/C9H7BrN2O2/c10-7-3-8(12)6(4-11)1-5(7)2-9(13)14/h1,3H,2,12H2,(H,13,14)
InChIKeyOHCLXZJPLKGCGK-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.53
Rot. Bonds2

About 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid

2-(4-amino-2-bromo-5-cyanophenyl)acetic acid (PubChem CID 171013042) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
PubChem CID171013042
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
SMILESN#Cc1cc(CC(=O)O)c(Br)cc1N
InChIInChI=1S/C9H7BrN2O2/c10-7-3-8(12)6(4-11)1-5(7)2-9(13)14/h1,3H,2,12H2,(H,13,14)
InChIKeyOHCLXZJPLKGCGK-UHFFFAOYSA-N
XLogP1.53
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916
2-[5-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131551945
2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843
2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
CID 131551947
2-amino-4,5-diethylbenzonitrile
CID 91354331
2-(4-amino-5-chloro-2-cyanophenyl)acetic acid
CID 171021426
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
2-(2,4,5-tribromophenyl)acetic acid
CID 119010967
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
2-(2-bromo-3-cyano-5-hydroxyphenyl)acetic acid
CID 119005976
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
2-(2-amino-4-bromo-5-iodophenyl)acetic acid
CID 171033950

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid?
The IUPAC name of 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid (CID 171013042) is 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid.
What is the SMILES notation for 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid?
The canonical SMILES for 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid is N#Cc1cc(CC(=O)O)c(Br)cc1N.
What is the InChIKey of 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid?
The InChIKey is OHCLXZJPLKGCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-7-3-8(12)6(4-11)1-5(7)2-9(13)14/h1,3H,2,12H2,(H,13,14).
What are the key properties of 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid?
2-(4-amino-2-bromo-5-cyanophenyl)acetic acid has a molecular weight of 255.07 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromo-5-cyanophenyl)acetic acid is sourced from PubChem (CID 171013042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).