2-[(5-bromo-2-chloroanilino)methyl]benzoic acid

C14H11BrClNO2 — CID 103249817

IUPAC2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1cc(Br)ccc1Cl
InChIInChI=1S/C14H11BrClNO2/c15-10-5-6-12(16)13(7-10)17-8-9-3-1-2-4-11(9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyHWAYPLJSIAGJBP-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.41
Rot. Bonds4

About 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid

2-[(5-bromo-2-chloroanilino)methyl]benzoic acid (PubChem CID 103249817) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
PubChem CID103249817
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1cc(Br)ccc1Cl
InChIInChI=1S/C14H11BrClNO2/c15-10-5-6-12(16)13(7-10)17-8-9-3-1-2-4-11(9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyHWAYPLJSIAGJBP-UHFFFAOYSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
2-[(3-bromo-5-methylanilino)methyl]benzoic acid
CID 107584215
2,5-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43432251
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
2-[(4-bromo-2-methylanilino)methyl]benzamide
CID 28572427
2-(2-aminophenyl)-N-(5-bromo-2-chlorophenyl)acetamide
CID 55132440
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
The IUPAC name of 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid (CID 103249817) is 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
The canonical SMILES for 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid is O=C(O)c1ccccc1CNc1cc(Br)ccc1Cl.
What is the InChIKey of 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
The InChIKey is HWAYPLJSIAGJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-10-5-6-12(16)13(7-10)17-8-9-3-1-2-4-11(9)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
2-[(5-bromo-2-chloroanilino)methyl]benzoic acid has a molecular weight of 340.60 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chloroanilino)methyl]benzoic acid is sourced from PubChem (CID 103249817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).