1,3-dihydro-1,4-diazepin-2-one;hydrochloride

C5H7ClN2O — CID 118076544

IUPAC1,3-dihydro-1,4-diazepin-2-one;hydrochloride
SMILESCl.O=C1CN=CC=CN1
InChIInChI=1S/C5H6N2O.ClH/c8-5-4-6-2-1-3-7-5;/h1-3H,4H2,(H,7,8);1H
InChIKeyIMUPEMKKZMPHAA-UHFFFAOYSA-N
MW146.58 g/mol
LogP0.12
Rot. Bonds

About 1,3-dihydro-1,4-diazepin-2-one;hydrochloride

1,3-dihydro-1,4-diazepin-2-one;hydrochloride (PubChem CID 118076544) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is 1,3-dihydro-1,4-diazepin-2-one;hydrochloride.

Molecular Properties

Compound Name1,3-dihydro-1,4-diazepin-2-one;hydrochloride
PubChem CID118076544
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC Name1,3-dihydro-1,4-diazepin-2-one;hydrochloride
SMILESCl.O=C1CN=CC=CN1
InChIInChI=1S/C5H6N2O.ClH/c8-5-4-6-2-1-3-7-5;/h1-3H,4H2,(H,7,8);1H
InChIKeyIMUPEMKKZMPHAA-UHFFFAOYSA-N
XLogP0.12
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-1,4-diazepin-2-one;hydrochloride?
The IUPAC name of 1,3-dihydro-1,4-diazepin-2-one;hydrochloride (CID 118076544) is 1,3-dihydro-1,4-diazepin-2-one;hydrochloride.
What is the SMILES notation for 1,3-dihydro-1,4-diazepin-2-one;hydrochloride?
The canonical SMILES for 1,3-dihydro-1,4-diazepin-2-one;hydrochloride is Cl.O=C1CN=CC=CN1.
What is the InChIKey of 1,3-dihydro-1,4-diazepin-2-one;hydrochloride?
The InChIKey is IMUPEMKKZMPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.ClH/c8-5-4-6-2-1-3-7-5;/h1-3H,4H2,(H,7,8);1H.
What are the key properties of 1,3-dihydro-1,4-diazepin-2-one;hydrochloride?
1,3-dihydro-1,4-diazepin-2-one;hydrochloride has a molecular weight of 146.58 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-1,4-diazepin-2-one;hydrochloride is sourced from PubChem (CID 118076544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).