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

C12H14BrNO4 — CID 62326683

IUPAC5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
SMILESCCNC(=O)CCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-14-11(15)5-6-18-10-4-3-8(13)7-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRADWFPKUOUCLCY-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.05
Rot. Bonds6

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

5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid (PubChem CID 62326683) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
PubChem CID62326683
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
SMILESCCNC(=O)CCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-14-11(15)5-6-18-10-4-3-8(13)7-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRADWFPKUOUCLCY-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-amino-4-bromophenoxy)-N-ethylpropanamide
CID 65430157
2-[3-(ethylamino)-3-oxopropoxy]-5-sulfamoylbenzoic acid
CID 82913282
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid
CID 103604048
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
3-(2-carbamothioylphenoxy)-N-ethylpropanamide
CID 62324611
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid (CID 62326683) is 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid is CCNC(=O)CCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
The InChIKey is RADWFPKUOUCLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-14-11(15)5-6-18-10-4-3-8(13)7-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid is sourced from PubChem (CID 62326683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).