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

C10H8BrCl2NO3 — CID 54030016

IUPAC4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(CNC(=O)C(Cl)Cl)c1
InChIInChI=1S/C10H8BrCl2NO3/c11-7-2-1-5(10(16)17)3-6(7)4-14-9(15)8(12)13/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyLEXONEVFKMBEHJ-UHFFFAOYSA-N
MW340.99 g/mol
LogP2.57
Rot. Bonds4

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

4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid (PubChem CID 54030016) has the molecular formula C10H8BrCl2NO3 and a molecular weight of 340.99 g/mol. Its IUPAC name is 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
PubChem CID54030016
Molecular FormulaC10H8BrCl2NO3
Molecular Weight340.99 g/mol
Exact Mass338.91
IUPAC Name4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(CNC(=O)C(Cl)Cl)c1
InChIInChI=1S/C10H8BrCl2NO3/c11-7-2-1-5(10(16)17)3-6(7)4-14-9(15)8(12)13/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyLEXONEVFKMBEHJ-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.99
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
4-bromo-3-(trifluoromethoxymethyl)benzoic acid
CID 174686095
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
The IUPAC name of 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid (CID 54030016) is 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid is O=C(O)c1ccc(Br)c(CNC(=O)C(Cl)Cl)c1.
What is the InChIKey of 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
The InChIKey is LEXONEVFKMBEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl2NO3/c11-7-2-1-5(10(16)17)3-6(7)4-14-9(15)8(12)13/h1-3,8H,4H2,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid?
4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid has a molecular weight of 340.99 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 54030016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).