ethyl 6-bromodiazinane-1-carboxylate

C7H13BrN2O2 — CID 175604300

IUPACethyl 6-bromodiazinane-1-carboxylate
SMILESCCOC(=O)N1NCCCC1Br
InChIInChI=1S/C7H13BrN2O2/c1-2-12-7(11)10-6(8)4-3-5-9-10/h6,9H,2-5H2,1H3
InChIKeyLKJDXMVBMLJNKC-UHFFFAOYSA-N
MW237.10 g/mol
LogP1.46
Rot. Bonds1

About ethyl 6-bromodiazinane-1-carboxylate

ethyl 6-bromodiazinane-1-carboxylate (PubChem CID 175604300) has the molecular formula C7H13BrN2O2 and a molecular weight of 237.10 g/mol. Its IUPAC name is ethyl 6-bromodiazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromodiazinane-1-carboxylate
PubChem CID175604300
Molecular FormulaC7H13BrN2O2
Molecular Weight237.10 g/mol
Exact Mass236.02
IUPAC Nameethyl 6-bromodiazinane-1-carboxylate
SMILESCCOC(=O)N1NCCCC1Br
InChIInChI=1S/C7H13BrN2O2/c1-2-12-7(11)10-6(8)4-3-5-9-10/h6,9H,2-5H2,1H3
InChIKeyLKJDXMVBMLJNKC-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromodiazinane-1-carboxylate?
The IUPAC name of ethyl 6-bromodiazinane-1-carboxylate (CID 175604300) is ethyl 6-bromodiazinane-1-carboxylate.
What is the SMILES notation for ethyl 6-bromodiazinane-1-carboxylate?
The canonical SMILES for ethyl 6-bromodiazinane-1-carboxylate is CCOC(=O)N1NCCCC1Br.
What is the InChIKey of ethyl 6-bromodiazinane-1-carboxylate?
The InChIKey is LKJDXMVBMLJNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2/c1-2-12-7(11)10-6(8)4-3-5-9-10/h6,9H,2-5H2,1H3.
What are the key properties of ethyl 6-bromodiazinane-1-carboxylate?
ethyl 6-bromodiazinane-1-carboxylate has a molecular weight of 237.10 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromodiazinane-1-carboxylate is sourced from PubChem (CID 175604300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).