5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid

C16H14BrNO3 — CID 172835762

IUPAC5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C16H14BrNO3/c1-18(2)12-6-3-10(4-7-12)15(19)13-8-5-11(17)9-14(13)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyWDBUGEKNLNEEBT-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.44
Rot. Bonds4

About 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid

5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid (PubChem CID 172835762) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid
PubChem CID172835762
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)c2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C16H14BrNO3/c1-18(2)12-6-3-10(4-7-12)15(19)13-8-5-11(17)9-14(13)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyWDBUGEKNLNEEBT-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid?
The IUPAC name of 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid (CID 172835762) is 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid is CN(C)c1ccc(C(=O)c2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid?
The InChIKey is WDBUGEKNLNEEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-18(2)12-6-3-10(4-7-12)15(19)13-8-5-11(17)9-14(13)16(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid?
5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid has a molecular weight of 348.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(dimethylamino)benzoyl]benzoic acid is sourced from PubChem (CID 172835762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).