1,3-dihydroazepin-2-one;hydrochloride

C6H8ClNO — CID 172798997

IUPAC1,3-dihydroazepin-2-one;hydrochloride
SMILESCl.O=C1CC=CC=CN1
InChIInChI=1S/C6H7NO.ClH/c8-6-4-2-1-3-5-7-6;/h1-3,5H,4H2,(H,7,8);1H
InChIKeyQPEDQCVAAMYETL-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.00
Rot. Bonds

About 1,3-dihydroazepin-2-one;hydrochloride

1,3-dihydroazepin-2-one;hydrochloride (PubChem CID 172798997) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 1,3-dihydroazepin-2-one;hydrochloride.

Molecular Properties

Compound Name1,3-dihydroazepin-2-one;hydrochloride
PubChem CID172798997
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name1,3-dihydroazepin-2-one;hydrochloride
SMILESCl.O=C1CC=CC=CN1
InChIInChI=1S/C6H7NO.ClH/c8-6-4-2-1-3-5-7-6;/h1-3,5H,4H2,(H,7,8);1H
InChIKeyQPEDQCVAAMYETL-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroazepin-2-one;hydrochloride?
The IUPAC name of 1,3-dihydroazepin-2-one;hydrochloride (CID 172798997) is 1,3-dihydroazepin-2-one;hydrochloride.
What is the SMILES notation for 1,3-dihydroazepin-2-one;hydrochloride?
The canonical SMILES for 1,3-dihydroazepin-2-one;hydrochloride is Cl.O=C1CC=CC=CN1.
What is the InChIKey of 1,3-dihydroazepin-2-one;hydrochloride?
The InChIKey is QPEDQCVAAMYETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.ClH/c8-6-4-2-1-3-5-7-6;/h1-3,5H,4H2,(H,7,8);1H.
What are the key properties of 1,3-dihydroazepin-2-one;hydrochloride?
1,3-dihydroazepin-2-one;hydrochloride has a molecular weight of 145.59 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroazepin-2-one;hydrochloride is sourced from PubChem (CID 172798997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).