2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid

C13H16BrNO3 — CID 114888341

IUPAC2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid
SMILESCC1(CNc2cccc(Br)c2C(=O)O)CCCO1
InChIInChI=1S/C13H16BrNO3/c1-13(6-3-7-18-13)8-15-10-5-2-4-9(14)11(10)12(16)17/h2,4-5,15H,3,6-8H2,1H3,(H,16,17)
InChIKeyMCIAHXGSRKKOCQ-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.13
Rot. Bonds4

About 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid

2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid (PubChem CID 114888341) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid
PubChem CID114888341
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid
SMILESCC1(CNc2cccc(Br)c2C(=O)O)CCCO1
InChIInChI=1S/C13H16BrNO3/c1-13(6-3-7-18-13)8-15-10-5-2-4-9(14)11(10)12(16)17/h2,4-5,15H,3,6-8H2,1H3,(H,16,17)
InChIKeyMCIAHXGSRKKOCQ-UHFFFAOYSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid (CID 114888341) is 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid is CC1(CNc2cccc(Br)c2C(=O)O)CCCO1.
What is the InChIKey of 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
The InChIKey is MCIAHXGSRKKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(6-3-7-18-13)8-15-10-5-2-4-9(14)11(10)12(16)17/h2,4-5,15H,3,6-8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid?
2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-methyloxolan-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 114888341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).