4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid

C12H14BrNO5 — CID 43622519

IUPAC4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCC(C)C(N)=O
InChIInChI=1S/C12H14BrNO5/c1-6(11(14)15)5-19-10-8(13)3-7(12(16)17)4-9(10)18-2/h3-4,6H,5H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyUBWLMDIGVUSHRJ-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.66
Rot. Bonds6

About 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid

4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid (PubChem CID 43622519) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
PubChem CID43622519
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCC(C)C(N)=O
InChIInChI=1S/C12H14BrNO5/c1-6(11(14)15)5-19-10-8(13)3-7(12(16)17)4-9(10)18-2/h3-4,6H,5H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyUBWLMDIGVUSHRJ-UHFFFAOYSA-N
XLogP1.66
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-amino-1-oxobutan-2-yl)oxy-3-bromo-5-methoxybenzoic acid
CID 62899490
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide
CID 107739856
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3-bromo-4,5-dimethoxybenzamide
CID 900808
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid?
The IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid (CID 43622519) is 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid.
What is the SMILES notation for 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid?
The canonical SMILES for 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Br)c1OCC(C)C(N)=O.
What is the InChIKey of 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid?
The InChIKey is UBWLMDIGVUSHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-6(11(14)15)5-19-10-8(13)3-7(12(16)17)4-9(10)18-2/h3-4,6H,5H2,1-2H3,(H2,14,15)(H,16,17).
What are the key properties of 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid?
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid has a molecular weight of 332.15 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid is sourced from PubChem (CID 43622519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).