2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid

C14H11Br2NO2 — CID 19612076

IUPAC2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid
SMILESNc1c(Cc2ccc(Br)cc2Br)cccc1C(=O)O
InChIInChI=1S/C14H11Br2NO2/c15-10-5-4-8(12(16)7-10)6-9-2-1-3-11(13(9)17)14(18)19/h1-5,7H,6,17H2,(H,18,19)
InChIKeyYUDFJABBVLJSPM-UHFFFAOYSA-N
MW385.06 g/mol
LogP4.08
Rot. Bonds3

About 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid

2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid (PubChem CID 19612076) has the molecular formula C14H11Br2NO2 and a molecular weight of 385.06 g/mol. Its IUPAC name is 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid
PubChem CID19612076
Molecular FormulaC14H11Br2NO2
Molecular Weight385.06 g/mol
Exact Mass382.92
IUPAC Name2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid
SMILESNc1c(Cc2ccc(Br)cc2Br)cccc1C(=O)O
InChIInChI=1S/C14H11Br2NO2/c15-10-5-4-8(12(16)7-10)6-9-2-1-3-11(13(9)17)14(18)19/h1-5,7H,6,17H2,(H,18,19)
InChIKeyYUDFJABBVLJSPM-UHFFFAOYSA-N
XLogP4.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 151131845
2-[(4-bromo-2-hydroxyphenyl)methyl]benzoic acid
CID 67045068
2-amino-3-(2,5-dibromoanilino)benzoic acid
CID 113332723
2-amino-3-(3-hydroxypropyl)benzoic acid
CID 121470801
2-(2,4-dibromophenyl)benzoic acid
CID 175057498
2,4-dibromobenzoic acid
CID 11896
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid?
The IUPAC name of 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid (CID 19612076) is 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid?
The canonical SMILES for 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid is Nc1c(Cc2ccc(Br)cc2Br)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid?
The InChIKey is YUDFJABBVLJSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2/c15-10-5-4-8(12(16)7-10)6-9-2-1-3-11(13(9)17)14(18)19/h1-5,7H,6,17H2,(H,18,19).
What are the key properties of 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid?
2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid has a molecular weight of 385.06 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid is sourced from PubChem (CID 19612076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).