(6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid

C12H17BrN2O3 — CID 118685240

IUPAC(6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid
SMILESCOc1nc(Br)ccc1N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)7-15(11(16)17)8-5-6-9(13)14-10(8)18-4/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyOZZIVNQJGZZANU-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.38
Rot. Bonds3

About (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid

(6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid (PubChem CID 118685240) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name(6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid
PubChem CID118685240
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name(6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid
SMILESCOc1nc(Br)ccc1N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)7-15(11(16)17)8-5-6-9(13)14-10(8)18-4/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyOZZIVNQJGZZANU-UHFFFAOYSA-N
XLogP3.38
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.38
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)-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid (CID 118685240) is (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid is COc1nc(Br)ccc1N(CC(C)(C)C)C(=O)O.
What is the InChIKey of (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is OZZIVNQJGZZANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,3)7-15(11(16)17)8-5-6-9(13)14-10(8)18-4/h5-6H,7H2,1-4H3,(H,16,17).
What are the key properties of (6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid?
(6-bromo-2-methoxy-3-pyridinyl)-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 317.18 g/mol, XLogP of 3.38, 3 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)-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 118685240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).