3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid

C14H17BrN2O4 — CID 63113644

IUPAC3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid
SMILESCC1(C)CN(C(=O)Nc2c(Br)cccc2C(=O)O)CCO1
InChIInChI=1S/C14H17BrN2O4/c1-14(2)8-17(6-7-21-14)13(20)16-11-9(12(18)19)4-3-5-10(11)15/h3-5H,6-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUPJHIOOJAOHNRW-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.79
Rot. Bonds2

About 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid

3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid (PubChem CID 63113644) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid
PubChem CID63113644
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid
SMILESCC1(C)CN(C(=O)Nc2c(Br)cccc2C(=O)O)CCO1
InChIInChI=1S/C14H17BrN2O4/c1-14(2)8-17(6-7-21-14)13(20)16-11-9(12(18)19)4-3-5-10(11)15/h3-5H,6-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUPJHIOOJAOHNRW-UHFFFAOYSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid (CID 63113644) is 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid is CC1(C)CN(C(=O)Nc2c(Br)cccc2C(=O)O)CCO1.
What is the InChIKey of 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
The InChIKey is UPJHIOOJAOHNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-14(2)8-17(6-7-21-14)13(20)16-11-9(12(18)19)4-3-5-10(11)15/h3-5H,6-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63113644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).