tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate

C10H17BrN4O2 — CID 88906244

IUPACtert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate
SMILES[H]/N=C(\Br)N1CCN(C(=O)OC(C)(C)C)C/C1=N\[H]
InChIInChI=1S/C10H17BrN4O2/c1-10(2,3)17-9(16)14-4-5-15(8(11)13)7(12)6-14/h12-13H,4-6H2,1-3H3/b12-7+,13-8+
InChIKeyNHBTWCPXEZDNEG-INOXDZRUSA-N
MW305.18 g/mol
LogP1.85
Rot. Bonds

About tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate

tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate (PubChem CID 88906244) has the molecular formula C10H17BrN4O2 and a molecular weight of 305.18 g/mol. Its IUPAC name is tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate
PubChem CID88906244
Molecular FormulaC10H17BrN4O2
Molecular Weight305.18 g/mol
Exact Mass304.05
IUPAC Nametert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate
SMILES[H]/N=C(\Br)N1CCN(C(=O)OC(C)(C)C)C/C1=N\[H]
InChIInChI=1S/C10H17BrN4O2/c1-10(2,3)17-9(16)14-4-5-15(8(11)13)7(12)6-14/h12-13H,4-6H2,1-3H3/b12-7+,13-8+
InChIKeyNHBTWCPXEZDNEG-INOXDZRUSA-N
XLogP1.85
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate (CID 88906244) is tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate is [H]/N=C(\Br)N1CCN(C(=O)OC(C)(C)C)C/C1=N\[H].
What is the InChIKey of tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate?
The InChIKey is NHBTWCPXEZDNEG-INOXDZRUSA-N. The full InChI is InChI=1S/C10H17BrN4O2/c1-10(2,3)17-9(16)14-4-5-15(8(11)13)7(12)6-14/h12-13H,4-6H2,1-3H3/b12-7+,13-8+.
What are the key properties of tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate?
tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate has a molecular weight of 305.18 g/mol, XLogP of 1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate is sourced from PubChem (CID 88906244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).