2-(2,6-diamino-4-bromophenyl)acetic acid

C8H9BrN2O2 — CID 171014717

IUPAC2-(2,6-diamino-4-bromophenyl)acetic acid
SMILESNc1cc(Br)cc(N)c1CC(=O)O
InChIInChI=1S/C8H9BrN2O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3,10-11H2,(H,12,13)
InChIKeyFUCSKLVNJWAUDK-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.24
Rot. Bonds2

About 2-(2,6-diamino-4-bromophenyl)acetic acid

2-(2,6-diamino-4-bromophenyl)acetic acid (PubChem CID 171014717) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 2-(2,6-diamino-4-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-(2,6-diamino-4-bromophenyl)acetic acid
PubChem CID171014717
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name2-(2,6-diamino-4-bromophenyl)acetic acid
SMILESNc1cc(Br)cc(N)c1CC(=O)O
InChIInChI=1S/C8H9BrN2O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3,10-11H2,(H,12,13)
InChIKeyFUCSKLVNJWAUDK-UHFFFAOYSA-N
XLogP1.24
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid
CID 22734851
2-(2-amino-4,6-difluorophenyl)acetic acid
CID 121232026
2-(3-amino-6-bromo-2-chlorophenyl)acetic acid
CID 131299170
2-(3-amino-4,5-dibromophenyl)acetic acid
CID 171033980
2-(2-amino-4-bromo-5-iodophenyl)acetic acid
CID 171033950
2-(2-amino-4-bromo-5-fluorophenyl)acetic acid
CID 131517676
2-amino-4,6-dibromobenzoic acid
CID 12868557
2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid
CID 115460531
2-(3,5-dibromo-2-fluorophenyl)acetic acid
CID 2773982
2-(3-bromo-5-hydrazinylphenyl)acetic acid
CID 131091029
2-(3-amino-5-bromo-4-chlorophenyl)acetic acid
CID 131299171
2-(3-amino-4-bromo-5-chlorophenyl)acetic acid
CID 131299172

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-4-bromophenyl)acetic acid?
The IUPAC name of 2-(2,6-diamino-4-bromophenyl)acetic acid (CID 171014717) is 2-(2,6-diamino-4-bromophenyl)acetic acid.
What is the SMILES notation for 2-(2,6-diamino-4-bromophenyl)acetic acid?
The canonical SMILES for 2-(2,6-diamino-4-bromophenyl)acetic acid is Nc1cc(Br)cc(N)c1CC(=O)O.
What is the InChIKey of 2-(2,6-diamino-4-bromophenyl)acetic acid?
The InChIKey is FUCSKLVNJWAUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3,10-11H2,(H,12,13).
What are the key properties of 2-(2,6-diamino-4-bromophenyl)acetic acid?
2-(2,6-diamino-4-bromophenyl)acetic acid has a molecular weight of 245.08 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diamino-4-bromophenyl)acetic acid is sourced from PubChem (CID 171014717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).