tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate

C11H14BrN3O2 — CID 137346533

IUPACtert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C11H14BrN3O2/c1-11(2,3)17-10(16)15-9(13)7-5-4-6-8(12)14-7/h4-6H,1-3H3,(H2,13,15,16)
InChIKeyQCCSIFPYGKIDHY-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate

tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate (PubChem CID 137346533) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
PubChem CID137346533
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Nametert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C11H14BrN3O2/c1-11(2,3)17-10(16)15-9(13)7-5-4-6-8(12)14-7/h4-6H,1-3H3,(H2,13,15,16)
InChIKeyQCCSIFPYGKIDHY-UHFFFAOYSA-N
XLogP2.69
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate?
The IUPAC name of tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate (CID 137346533) is tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate?
The InChIKey is QCCSIFPYGKIDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-11(2,3)17-10(16)15-9(13)7-5-4-6-8(12)14-7/h4-6H,1-3H3,(H2,13,15,16).
What are the key properties of tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate?
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate has a molecular weight of 300.16 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate is sourced from PubChem (CID 137346533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).