6-chloro-1,3,4,5-tetrahydroazepin-2-one

C6H8ClNO — CID 55287117

IUPAC6-chloro-1,3,4,5-tetrahydroazepin-2-one
SMILESO=C1CCCC(Cl)=CN1
InChIInChI=1S/C6H8ClNO/c7-5-2-1-3-6(9)8-4-5/h4H,1-3H2,(H,8,9)
InChIKeySGVQJTFPGFEIAR-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.37
Rot. Bonds

About 6-chloro-1,3,4,5-tetrahydroazepin-2-one

6-chloro-1,3,4,5-tetrahydroazepin-2-one (PubChem CID 55287117) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 6-chloro-1,3,4,5-tetrahydroazepin-2-one.

Molecular Properties

Compound Name6-chloro-1,3,4,5-tetrahydroazepin-2-one
PubChem CID55287117
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name6-chloro-1,3,4,5-tetrahydroazepin-2-one
SMILESO=C1CCCC(Cl)=CN1
InChIInChI=1S/C6H8ClNO/c7-5-2-1-3-6(9)8-4-5/h4H,1-3H2,(H,8,9)
InChIKeySGVQJTFPGFEIAR-UHFFFAOYSA-N
XLogP1.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3,4,5-tetrahydroazepin-2-one?
The IUPAC name of 6-chloro-1,3,4,5-tetrahydroazepin-2-one (CID 55287117) is 6-chloro-1,3,4,5-tetrahydroazepin-2-one.
What is the SMILES notation for 6-chloro-1,3,4,5-tetrahydroazepin-2-one?
The canonical SMILES for 6-chloro-1,3,4,5-tetrahydroazepin-2-one is O=C1CCCC(Cl)=CN1.
What is the InChIKey of 6-chloro-1,3,4,5-tetrahydroazepin-2-one?
The InChIKey is SGVQJTFPGFEIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c7-5-2-1-3-6(9)8-4-5/h4H,1-3H2,(H,8,9).
What are the key properties of 6-chloro-1,3,4,5-tetrahydroazepin-2-one?
6-chloro-1,3,4,5-tetrahydroazepin-2-one has a molecular weight of 145.59 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3,4,5-tetrahydroazepin-2-one is sourced from PubChem (CID 55287117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).