[2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid

C13H11BrN2O2 — CID 69313732

IUPAC[2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2)nc1CBr
InChIInChI=1S/C13H11BrN2O2/c14-8-12-11(16-13(17)18)7-6-10(15-12)9-4-2-1-3-5-9/h1-7,16H,8H2,(H,17,18)
InChIKeyKNKCHRJSYPGIRM-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.73
Rot. Bonds3

About [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid

[2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid (PubChem CID 69313732) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid
PubChem CID69313732
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name[2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2)nc1CBr
InChIInChI=1S/C13H11BrN2O2/c14-8-12-11(16-13(17)18)7-6-10(15-12)9-4-2-1-3-5-9/h1-7,16H,8H2,(H,17,18)
InChIKeyKNKCHRJSYPGIRM-UHFFFAOYSA-N
XLogP3.73
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid?
The IUPAC name of [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid (CID 69313732) is [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid.
What is the SMILES notation for [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid?
The canonical SMILES for [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid is O=C(O)Nc1ccc(-c2ccccc2)nc1CBr.
What is the InChIKey of [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid?
The InChIKey is KNKCHRJSYPGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-8-12-11(16-13(17)18)7-6-10(15-12)9-4-2-1-3-5-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid?
[2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid has a molecular weight of 307.15 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-6-phenyl-3-pyridinyl]carbamic acid is sourced from PubChem (CID 69313732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).