2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid

C11H8Br3NO5 — CID 58971754

IUPAC2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(C(=O)OC(Br)(Br)Br)c1
InChIInChI=1S/C11H8Br3NO5/c12-11(13,14)20-10(19)7-3-1-2-6(4-7)9(18)15-5-8(16)17/h1-4H,5H2,(H,15,18)(H,16,17)
InChIKeyWHDIOHRAXABXRA-UHFFFAOYSA-N
MW473.90 g/mol
LogP2.45
Rot. Bonds4

About 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid

2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid (PubChem CID 58971754) has the molecular formula C11H8Br3NO5 and a molecular weight of 473.90 g/mol. Its IUPAC name is 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid
PubChem CID58971754
Molecular FormulaC11H8Br3NO5
Molecular Weight473.90 g/mol
Exact Mass470.80
IUPAC Name2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(C(=O)OC(Br)(Br)Br)c1
InChIInChI=1S/C11H8Br3NO5/c12-11(13,14)20-10(19)7-3-1-2-6(4-7)9(18)15-5-8(16)17/h1-4H,5H2,(H,15,18)(H,16,17)
InChIKeyWHDIOHRAXABXRA-UHFFFAOYSA-N
XLogP2.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639
2-benzamidoacetic acid;hydrofluoride
CID 174760685
2-[(3-propan-2-ylbenzoyl)amino]acetic acid
CID 90058974
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid
CID 167457740
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-[[2-[(3-propan-2-yloxybenzoyl)amino]acetyl]amino]acetic acid
CID 62919115
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563
2-[[3-(4-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 170962981

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid (CID 58971754) is 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(C(=O)OC(Br)(Br)Br)c1.
What is the InChIKey of 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid?
The InChIKey is WHDIOHRAXABXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br3NO5/c12-11(13,14)20-10(19)7-3-1-2-6(4-7)9(18)15-5-8(16)17/h1-4H,5H2,(H,15,18)(H,16,17).
What are the key properties of 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid?
2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid has a molecular weight of 473.90 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 58971754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).