6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid

C11H13BrN2O4 — CID 131143739

IUPAC6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)nc1Br
InChIInChI=1S/C11H13BrN2O4/c1-11(2,3)18-10(17)14-6-4-5-7(9(15)16)13-8(6)12/h4-5H,1-3H3,(H,14,17)(H,15,16)
InChIKeyNPAQVOONUQWAAH-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.89
Rot. Bonds2

About 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid

6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid (PubChem CID 131143739) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
PubChem CID131143739
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)nc1Br
InChIInChI=1S/C11H13BrN2O4/c1-11(2,3)18-10(17)14-6-4-5-7(9(15)16)13-8(6)12/h4-5H,1-3H3,(H,14,17)(H,15,16)
InChIKeyNPAQVOONUQWAAH-UHFFFAOYSA-N
XLogP2.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid (CID 131143739) is 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)nc1Br.
What is the InChIKey of 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid?
The InChIKey is NPAQVOONUQWAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-11(2,3)18-10(17)14-6-4-5-7(9(15)16)13-8(6)12/h4-5H,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid?
6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid has a molecular weight of 317.14 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 131143739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).