2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide

C11H13BrN2O3 — CID 171479683

IUPAC2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESNC(=O)c1cc(O[C@H]2CCOC2)c(Br)cc1N
InChIInChI=1S/C11H13BrN2O3/c12-8-4-9(13)7(11(14)15)3-10(8)17-6-1-2-16-5-6/h3-4,6H,1-2,5,13H2,(H2,14,15)/t6-/m0/s1
InChIKeyQJMNTQNUNWQXHO-LURJTMIESA-N
MW301.14 g/mol
LogP1.30
Rot. Bonds3

About 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide

2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 171479683) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound Name2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID171479683
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESNC(=O)c1cc(O[C@H]2CCOC2)c(Br)cc1N
InChIInChI=1S/C11H13BrN2O3/c12-8-4-9(13)7(11(14)15)3-10(8)17-6-1-2-16-5-6/h3-4,6H,1-2,5,13H2,(H2,14,15)/t6-/m0/s1
InChIKeyQJMNTQNUNWQXHO-LURJTMIESA-N
XLogP1.30
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 171479683) is 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide is NC(=O)c1cc(O[C@H]2CCOC2)c(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is QJMNTQNUNWQXHO-LURJTMIESA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-8-4-9(13)7(11(14)15)3-10(8)17-6-1-2-16-5-6/h3-4,6H,1-2,5,13H2,(H2,14,15)/t6-/m0/s1.
What are the key properties of 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide?
2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 301.14 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 171479683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).