[5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate

C12H15BrN2O3 — CID 87878002

IUPAC[5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate
SMILESCC(CCc1cccc(Br)n1)C(C=O)OC(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-8(10(7-16)18-12(14)17)5-6-9-3-2-4-11(13)15-9/h2-4,7-8,10H,5-6H2,1H3,(H2,14,17)
InChIKeyVCUUQOAIXXISHH-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.08
Rot. Bonds6

About [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate

[5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate (PubChem CID 87878002) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate
PubChem CID87878002
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name[5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate
SMILESCC(CCc1cccc(Br)n1)C(C=O)OC(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-8(10(7-16)18-12(14)17)5-6-9-3-2-4-11(13)15-9/h2-4,7-8,10H,5-6H2,1H3,(H2,14,17)
InChIKeyVCUUQOAIXXISHH-UHFFFAOYSA-N
XLogP2.08
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate?
The IUPAC name of [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate (CID 87878002) is [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate.
What is the SMILES notation for [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate?
The canonical SMILES for [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate is CC(CCc1cccc(Br)n1)C(C=O)OC(N)=O.
What is the InChIKey of [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate?
The InChIKey is VCUUQOAIXXISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(10(7-16)18-12(14)17)5-6-9-3-2-4-11(13)15-9/h2-4,7-8,10H,5-6H2,1H3,(H2,14,17).
What are the key properties of [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate?
[5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate has a molecular weight of 315.17 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-bromo-2-pyridinyl)-3-methyl-1-oxopentan-2-yl] carbamate is sourced from PubChem (CID 87878002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).