2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid

C14H16BrNO4 — CID 166289589

IUPAC2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid
SMILESCOCCN(C(=O)c1ccc(C(=O)O)c(Br)c1)C1CC1
InChIInChI=1S/C14H16BrNO4/c1-20-7-6-16(10-3-4-10)13(17)9-2-5-11(14(18)19)12(15)8-9/h2,5,8,10H,3-4,6-7H2,1H3,(H,18,19)
InChIKeyWJVZZDMDBIYHFO-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.40
Rot. Bonds6

About 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid

2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid (PubChem CID 166289589) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid
PubChem CID166289589
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid
SMILESCOCCN(C(=O)c1ccc(C(=O)O)c(Br)c1)C1CC1
InChIInChI=1S/C14H16BrNO4/c1-20-7-6-16(10-3-4-10)13(17)9-2-5-11(14(18)19)12(15)8-9/h2,5,8,10H,3-4,6-7H2,1H3,(H,18,19)
InChIKeyWJVZZDMDBIYHFO-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid?
The IUPAC name of 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid (CID 166289589) is 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid is COCCN(C(=O)c1ccc(C(=O)O)c(Br)c1)C1CC1.
What is the InChIKey of 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid?
The InChIKey is WJVZZDMDBIYHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-20-7-6-16(10-3-4-10)13(17)9-2-5-11(14(18)19)12(15)8-9/h2,5,8,10H,3-4,6-7H2,1H3,(H,18,19).
What are the key properties of 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid?
2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 166289589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).