(6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid

C8H9BrN2O3 — CID 90022688

IUPAC(6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid
SMILESCOc1nc(Br)ccc1N(C)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c1-11(8(12)13)5-3-4-6(9)10-7(5)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyGKQMBGJNWDINLT-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.97
Rot. Bonds2

About (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid

(6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid (PubChem CID 90022688) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid.

Molecular Properties

Compound Name(6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid
PubChem CID90022688
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name(6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid
SMILESCOc1nc(Br)ccc1N(C)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c1-11(8(12)13)5-3-4-6(9)10-7(5)14-2/h3-4H,1-2H3,(H,12,13)
InChIKeyGKQMBGJNWDINLT-UHFFFAOYSA-N
XLogP1.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.97
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)-methylcarbamic acid?
The IUPAC name of (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid (CID 90022688) is (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid.
What is the SMILES notation for (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid?
The canonical SMILES for (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid is COc1nc(Br)ccc1N(C)C(=O)O.
What is the InChIKey of (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid?
The InChIKey is GKQMBGJNWDINLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-11(8(12)13)5-3-4-6(9)10-7(5)14-2/h3-4H,1-2H3,(H,12,13).
What are the key properties of (6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid?
(6-bromo-2-methoxy-3-pyridinyl)-methylcarbamic acid has a molecular weight of 261.07 g/mol, XLogP of 1.97, 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)-methylcarbamic acid is sourced from PubChem (CID 90022688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).