5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid

C12H14BrNO4 — CID 54879103

IUPAC5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
SMILESCN(C)C(=O)CCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-14(2)11(15)5-6-18-10-4-3-8(13)7-9(10)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyHMQQLGOBQSPJTB-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.00
Rot. Bonds5

About 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid

5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid (PubChem CID 54879103) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
PubChem CID54879103
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
SMILESCN(C)C(=O)CCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-14(2)11(15)5-6-18-10-4-3-8(13)7-9(10)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyHMQQLGOBQSPJTB-UHFFFAOYSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
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CID 115402117
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 103601812
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid (CID 54879103) is 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid is CN(C)C(=O)CCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid?
The InChIKey is HMQQLGOBQSPJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-14(2)11(15)5-6-18-10-4-3-8(13)7-9(10)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid?
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid is sourced from PubChem (CID 54879103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).