(6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid

C11H15BrN2O3 — CID 118685217

IUPAC(6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid
SMILESCOc1nc(Br)ccc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H15BrN2O3/c1-11(2,3)14(10(15)16)7-5-6-8(12)13-9(7)17-4/h5-6H,1-4H3,(H,15,16)
InChIKeyYCOQJTGYHIUIIS-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.14
Rot. Bonds2

About (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid

(6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid (PubChem CID 118685217) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid
PubChem CID118685217
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name(6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid
SMILESCOc1nc(Br)ccc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H15BrN2O3/c1-11(2,3)14(10(15)16)7-5-6-8(12)13-9(7)17-4/h5-6H,1-4H3,(H,15,16)
InChIKeyYCOQJTGYHIUIIS-UHFFFAOYSA-N
XLogP3.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid?
The IUPAC name of (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid (CID 118685217) is (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid.
What is the SMILES notation for (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid?
The canonical SMILES for (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid is COc1nc(Br)ccc1N(C(=O)O)C(C)(C)C.
What is the InChIKey of (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid?
The InChIKey is YCOQJTGYHIUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-11(2,3)14(10(15)16)7-5-6-8(12)13-9(7)17-4/h5-6H,1-4H3,(H,15,16).
What are the key properties of (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid?
(6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid has a molecular weight of 303.16 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-methoxy-3-pyridinyl)-tert-butylcarbamic acid is sourced from PubChem (CID 118685217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).