5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid

C13H14BrNO4 — CID 112620836

IUPAC5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCC(=O)NC1CC1
InChIInChI=1S/C13H14BrNO4/c1-7-4-8(14)5-10(13(17)18)12(7)19-6-11(16)15-9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyFWLVACDXIBLSMJ-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.11
Rot. Bonds5

About 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid

5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid (PubChem CID 112620836) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid
PubChem CID112620836
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCC(=O)NC1CC1
InChIInChI=1S/C13H14BrNO4/c1-7-4-8(14)5-10(13(17)18)12(7)19-6-11(16)15-9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyFWLVACDXIBLSMJ-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,6-dimethylphenoxy)-N-cyclododecylacetamide
CID 19175356
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-cyclopentylacetamide
CID 115960915
N-cyclopropyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 26054636
N-cycloheptyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 9218083
2-(5-bromo-2-methylphenoxy)-N-cyclopropylacetamide
CID 107284188
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
2-[4-[[2-(4-bromo-2-chloro-6-methylphenoxy)acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613375
4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82910359
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclopentylacetamide
CID 65473029
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclohexylacetamide
CID 65470752
1-N',4-N'-bis[2-(2,4-dibromo-6-methylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927218

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid (CID 112620836) is 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid is Cc1cc(Br)cc(C(=O)O)c1OCC(=O)NC1CC1.
What is the InChIKey of 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The InChIKey is FWLVACDXIBLSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-7-4-8(14)5-10(13(17)18)12(7)19-6-11(16)15-9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid has a molecular weight of 328.16 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid is sourced from PubChem (CID 112620836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).