2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide

C9H10BrNO3 — CID 174306416

IUPAC2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide
SMILESBr.O=COCCc1cncccc1=O
InChIInChI=1S/C9H9NO3.BrH/c11-7-13-5-3-8-6-10-4-1-2-9(8)12;/h1-2,4,6-7H,3,5H2;1H
InChIKeyCRLDMDGBZXYJIM-UHFFFAOYSA-N
MW260.09 g/mol
LogP0.74
Rot. Bonds4

About 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide

2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide (PubChem CID 174306416) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide.

Molecular Properties

Compound Name2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide
PubChem CID174306416
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide
SMILESBr.O=COCCc1cncccc1=O
InChIInChI=1S/C9H9NO3.BrH/c11-7-13-5-3-8-6-10-4-1-2-9(8)12;/h1-2,4,6-7H,3,5H2;1H
InChIKeyCRLDMDGBZXYJIM-UHFFFAOYSA-N
XLogP0.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl formate
CID 174693018
pyridin-3-yloxymethyl formate
CID 89313948
2-(4-aminopyrimidin-5-yl)ethyl formate
CID 174505971
2-(2-ethylphenyl)ethyl formate
CID 58551958
2-[5-methyl-4-(pyridine-3-carbonyl)-1,2-oxazol-3-yl]ethyl formate
CID 174495805
(4-chloro-3-pyridinyl)methyl formate
CID 174636187
2-(2-cyanophenyl)ethyl formate
CID 87149714
2-(2H-triazol-4-yl)ethyl formate
CID 174708429
2-(4-oxoquinolizin-3-yl)ethyl formate
CID 175086067
3-fluoroazepin-4-one
CID 69032704
2-[2-(trifluoromethoxy)phenyl]ethyl formate
CID 87333917
(2-amino-3-pyridinyl)methyl formate
CID 174668609

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide?
The IUPAC name of 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide (CID 174306416) is 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide.
What is the SMILES notation for 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide?
The canonical SMILES for 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide is Br.O=COCCc1cncccc1=O.
What is the InChIKey of 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide?
The InChIKey is CRLDMDGBZXYJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.BrH/c11-7-13-5-3-8-6-10-4-1-2-9(8)12;/h1-2,4,6-7H,3,5H2;1H.
What are the key properties of 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide?
2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide has a molecular weight of 260.09 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxoazepin-3-yl)ethyl formate;hydrobromide is sourced from PubChem (CID 174306416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).