4-bromo-2-(3-ethoxypropanoylamino)benzoic acid

C12H14BrNO4 — CID 55091786

IUPAC4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
SMILESCCOCCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-18-6-5-11(15)14-10-7-8(13)3-4-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyFGWVIJDKJCWYGU-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.51
Rot. Bonds6

About 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid

4-bromo-2-(3-ethoxypropanoylamino)benzoic acid (PubChem CID 55091786) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
PubChem CID55091786
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
SMILESCCOCCC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-18-6-5-11(15)14-10-7-8(13)3-4-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyFGWVIJDKJCWYGU-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63692734
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
2-(4-ethoxybutanoylamino)-4-fluorobenzoic acid
CID 78980396
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
CID 82012029
N-(4-bromo-2-ethylphenyl)-4-ethoxybutanamide
CID 81003248
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
4-bromo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205874
4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 60916642
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid (CID 55091786) is 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid is CCOCCC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid?
The InChIKey is FGWVIJDKJCWYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-18-6-5-11(15)14-10-7-8(13)3-4-9(10)12(16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid?
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-ethoxypropanoylamino)benzoic acid is sourced from PubChem (CID 55091786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).