[5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid

C12H10BrN3O2 — CID 166708730

IUPAC[5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc(Br)nc2)cn1
InChIInChI=1S/C12H10BrN3O2/c1-16(12(17)18)11-5-3-9(7-15-11)8-2-4-10(13)14-6-8/h2-7H,1H3,(H,17,18)
InChIKeyZDFCZBBVQCUXKH-UHFFFAOYSA-N
MW308.14 g/mol
LogP3.02
Rot. Bonds2

About [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid

[5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid (PubChem CID 166708730) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid
PubChem CID166708730
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Name[5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc(Br)nc2)cn1
InChIInChI=1S/C12H10BrN3O2/c1-16(12(17)18)11-5-3-9(7-15-11)8-2-4-10(13)14-6-8/h2-7H,1H3,(H,17,18)
InChIKeyZDFCZBBVQCUXKH-UHFFFAOYSA-N
XLogP3.02
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 53.02
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 [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid (CID 166708730) is [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2ccc(Br)nc2)cn1.
What is the InChIKey of [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid?
The InChIKey is ZDFCZBBVQCUXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-16(12(17)18)11-5-3-9(7-15-11)8-2-4-10(13)14-6-8/h2-7H,1H3,(H,17,18).
What are the key properties of [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid?
[5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid has a molecular weight of 308.14 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-bromo-3-pyridinyl)-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 166708730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).