tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate

C17H18BrN3O2 — CID 87918806

IUPACtert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate
SMILES[H]/N=C(\c1ccncc1)c1cc(Br)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H18BrN3O2/c1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(19)11-6-8-20-9-7-11/h4-10,19H,1-3H3,(H,21,22)/b19-15+
InChIKeyHABHVSNAYGIRPD-XDJHFCHBSA-N
MW376.25 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate

tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate (PubChem CID 87918806) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate
PubChem CID87918806
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Nametert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate
SMILES[H]/N=C(\c1ccncc1)c1cc(Br)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H18BrN3O2/c1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(19)11-6-8-20-9-7-11/h4-10,19H,1-3H3,(H,21,22)/b19-15+
InChIKeyHABHVSNAYGIRPD-XDJHFCHBSA-N
XLogP4.61
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate (CID 87918806) is tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate is [H]/N=C(\c1ccncc1)c1cc(Br)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate?
The InChIKey is HABHVSNAYGIRPD-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(19)11-6-8-20-9-7-11/h4-10,19H,1-3H3,(H,21,22)/b19-15+.
What are the key properties of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate?
tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate has a molecular weight of 376.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate is sourced from PubChem (CID 87918806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).