3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one

C10H12BrNO — CID 162737376

IUPAC3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one
SMILESC=CC1=C(C(=C)Br)CNC(=O)CC1
InChIInChI=1S/C10H12BrNO/c1-3-8-4-5-10(13)12-6-9(8)7(2)11/h3H,1-2,4-6H2,(H,12,13)
InChIKeyUZBZFOQBHRXDNR-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.29
Rot. Bonds2

About 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one

3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one (PubChem CID 162737376) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one.

Molecular Properties

Compound Name3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one
PubChem CID162737376
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one
SMILESC=CC1=C(C(=C)Br)CNC(=O)CC1
InChIInChI=1S/C10H12BrNO/c1-3-8-4-5-10(13)12-6-9(8)7(2)11/h3H,1-2,4-6H2,(H,12,13)
InChIKeyUZBZFOQBHRXDNR-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one?
The IUPAC name of 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one (CID 162737376) is 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one.
What is the SMILES notation for 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one?
The canonical SMILES for 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one is C=CC1=C(C(=C)Br)CNC(=O)CC1.
What is the InChIKey of 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one?
The InChIKey is UZBZFOQBHRXDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-3-8-4-5-10(13)12-6-9(8)7(2)11/h3H,1-2,4-6H2,(H,12,13).
What are the key properties of 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one?
3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one has a molecular weight of 242.12 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethenyl)-4-ethenyl-1,2,5,6-tetrahydroazepin-7-one is sourced from PubChem (CID 162737376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).