5-bromoazepan-4-one;tert-butyl formate

C11H20BrNO3 — CID 159951775

IUPAC5-bromoazepan-4-one;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C1CCNCCC1Br
InChIInChI=1S/C6H10BrNO.C5H10O2/c7-5-1-3-8-4-2-6(5)9;1-5(2,3)7-4-6/h5,8H,1-4H2;4H,1-3H3
InChIKeyOCFAFQCFMKNVEM-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.66
Rot. Bonds1

About 5-bromoazepan-4-one;tert-butyl formate

5-bromoazepan-4-one;tert-butyl formate (PubChem CID 159951775) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 5-bromoazepan-4-one;tert-butyl formate.

Molecular Properties

Compound Name5-bromoazepan-4-one;tert-butyl formate
PubChem CID159951775
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Name5-bromoazepan-4-one;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C1CCNCCC1Br
InChIInChI=1S/C6H10BrNO.C5H10O2/c7-5-1-3-8-4-2-6(5)9;1-5(2,3)7-4-6/h5,8H,1-4H2;4H,1-3H3
InChIKeyOCFAFQCFMKNVEM-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromoazepan-4-one;tert-butyl formate?
The IUPAC name of 5-bromoazepan-4-one;tert-butyl formate (CID 159951775) is 5-bromoazepan-4-one;tert-butyl formate.
What is the SMILES notation for 5-bromoazepan-4-one;tert-butyl formate?
The canonical SMILES for 5-bromoazepan-4-one;tert-butyl formate is CC(C)(C)OC=O.O=C1CCNCCC1Br.
What is the InChIKey of 5-bromoazepan-4-one;tert-butyl formate?
The InChIKey is OCFAFQCFMKNVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO.C5H10O2/c7-5-1-3-8-4-2-6(5)9;1-5(2,3)7-4-6/h5,8H,1-4H2;4H,1-3H3.
What are the key properties of 5-bromoazepan-4-one;tert-butyl formate?
5-bromoazepan-4-one;tert-butyl formate has a molecular weight of 294.19 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoazepan-4-one;tert-butyl formate is sourced from PubChem (CID 159951775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).