5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid

C12H14BrNO4 — CID 126833558

IUPAC5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid
SMILESCOCCC(=O)Nc1cc(Br)cc(C(=O)O)c1C
InChIInChI=1S/C12H14BrNO4/c1-7-9(12(16)17)5-8(13)6-10(7)14-11(15)3-4-18-2/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWHQALQTZKPSGNW-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.43
Rot. Bonds5

About 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid

5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid (PubChem CID 126833558) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid
PubChem CID126833558
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid
SMILESCOCCC(=O)Nc1cc(Br)cc(C(=O)O)c1C
InChIInChI=1S/C12H14BrNO4/c1-7-9(12(16)17)5-8(13)6-10(7)14-11(15)3-4-18-2/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWHQALQTZKPSGNW-UHFFFAOYSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-(ethylamino)-2-methylbenzoic acid
CID 123273936
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
5-ethyl-2-(3-methoxypropanoylamino)benzoic acid
CID 110480431
N-(4-bromo-2,6-difluorophenyl)-3-methoxypropanamide
CID 65498940
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
N-(5-bromo-2-chloro-4-fluorophenyl)-3-methoxypropanamide
CID 71975409
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
CID 112729277
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114126373
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid?
The IUPAC name of 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid (CID 126833558) is 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid is COCCC(=O)Nc1cc(Br)cc(C(=O)O)c1C.
What is the InChIKey of 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid?
The InChIKey is WHQALQTZKPSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-9(12(16)17)5-8(13)6-10(7)14-11(15)3-4-18-2/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid?
5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 126833558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).