4-(4-bromo-N,2-dimethylanilino)benzoic acid

C15H14BrNO2 — CID 117029334

IUPAC4-(4-bromo-N,2-dimethylanilino)benzoic acid
SMILESCc1cc(Br)ccc1N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14BrNO2/c1-10-9-12(16)5-8-14(10)17(2)13-6-3-11(4-7-13)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyCTRRNXMGDZIZOU-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.22
Rot. Bonds3

About 4-(4-bromo-N,2-dimethylanilino)benzoic acid

4-(4-bromo-N,2-dimethylanilino)benzoic acid (PubChem CID 117029334) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-(4-bromo-N,2-dimethylanilino)benzoic acid.

Molecular Properties

Compound Name4-(4-bromo-N,2-dimethylanilino)benzoic acid
PubChem CID117029334
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name4-(4-bromo-N,2-dimethylanilino)benzoic acid
SMILESCc1cc(Br)ccc1N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14BrNO2/c1-10-9-12(16)5-8-14(10)17(2)13-6-3-11(4-7-13)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyCTRRNXMGDZIZOU-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-N,2-dimethylanilino)benzoic acid?
The IUPAC name of 4-(4-bromo-N,2-dimethylanilino)benzoic acid (CID 117029334) is 4-(4-bromo-N,2-dimethylanilino)benzoic acid.
What is the SMILES notation for 4-(4-bromo-N,2-dimethylanilino)benzoic acid?
The canonical SMILES for 4-(4-bromo-N,2-dimethylanilino)benzoic acid is Cc1cc(Br)ccc1N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-bromo-N,2-dimethylanilino)benzoic acid?
The InChIKey is CTRRNXMGDZIZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-9-12(16)5-8-14(10)17(2)13-6-3-11(4-7-13)15(18)19/h3-9H,1-2H3,(H,18,19).
What are the key properties of 4-(4-bromo-N,2-dimethylanilino)benzoic acid?
4-(4-bromo-N,2-dimethylanilino)benzoic acid has a molecular weight of 320.19 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-N,2-dimethylanilino)benzoic acid is sourced from PubChem (CID 117029334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).