(6-bromo-2-pyridinyl)methylcarbamic acid

C7H7BrN2O2 — CID 87415721

IUPAC(6-bromo-2-pyridinyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc(Br)n1
InChIInChI=1S/C7H7BrN2O2/c8-6-3-1-2-5(10-6)4-9-7(11)12/h1-3,9H,4H2,(H,11,12)
InChIKeyJYHLZIWWHXQWRA-UHFFFAOYSA-N
MW231.05 g/mol
LogP1.61
Rot. Bonds2

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

(6-bromo-2-pyridinyl)methylcarbamic acid (PubChem CID 87415721) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)methylcarbamic acid.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)methylcarbamic acid
PubChem CID87415721
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name(6-bromo-2-pyridinyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc(Br)n1
InChIInChI=1S/C7H7BrN2O2/c8-6-3-1-2-5(10-6)4-9-7(11)12/h1-3,9H,4H2,(H,11,12)
InChIKeyJYHLZIWWHXQWRA-UHFFFAOYSA-N
XLogP1.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-pyridinyl)methylcarbamic acid?
The IUPAC name of (6-bromo-2-pyridinyl)methylcarbamic acid (CID 87415721) is (6-bromo-2-pyridinyl)methylcarbamic acid.
What is the SMILES notation for (6-bromo-2-pyridinyl)methylcarbamic acid?
The canonical SMILES for (6-bromo-2-pyridinyl)methylcarbamic acid is O=C(O)NCc1cccc(Br)n1.
What is the InChIKey of (6-bromo-2-pyridinyl)methylcarbamic acid?
The InChIKey is JYHLZIWWHXQWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c8-6-3-1-2-5(10-6)4-9-7(11)12/h1-3,9H,4H2,(H,11,12).
What are the key properties of (6-bromo-2-pyridinyl)methylcarbamic acid?
(6-bromo-2-pyridinyl)methylcarbamic acid has a molecular weight of 231.05 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)methylcarbamic acid is sourced from PubChem (CID 87415721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).