4,6-dihydro-1,3-diazepin-5-one;hydrochloride

C5H7ClN2O — CID 145225412

IUPAC4,6-dihydro-1,3-diazepin-5-one;hydrochloride
SMILESCl.O=C1CC=NC=NC1
InChIInChI=1S/C5H6N2O.ClH/c8-5-1-2-6-4-7-3-5;/h2,4H,1,3H2;1H
InChIKeyQNEVPIMNOPLMDW-UHFFFAOYSA-N
MW146.58 g/mol
LogP0.48
Rot. Bonds

About 4,6-dihydro-1,3-diazepin-5-one;hydrochloride

4,6-dihydro-1,3-diazepin-5-one;hydrochloride (PubChem CID 145225412) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is 4,6-dihydro-1,3-diazepin-5-one;hydrochloride.

Molecular Properties

Compound Name4,6-dihydro-1,3-diazepin-5-one;hydrochloride
PubChem CID145225412
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC Name4,6-dihydro-1,3-diazepin-5-one;hydrochloride
SMILESCl.O=C1CC=NC=NC1
InChIInChI=1S/C5H6N2O.ClH/c8-5-1-2-6-4-7-3-5;/h2,4H,1,3H2;1H
InChIKeyQNEVPIMNOPLMDW-UHFFFAOYSA-N
XLogP0.48
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydro-1,3-diazepin-5-one;hydrochloride?
The IUPAC name of 4,6-dihydro-1,3-diazepin-5-one;hydrochloride (CID 145225412) is 4,6-dihydro-1,3-diazepin-5-one;hydrochloride.
What is the SMILES notation for 4,6-dihydro-1,3-diazepin-5-one;hydrochloride?
The canonical SMILES for 4,6-dihydro-1,3-diazepin-5-one;hydrochloride is Cl.O=C1CC=NC=NC1.
What is the InChIKey of 4,6-dihydro-1,3-diazepin-5-one;hydrochloride?
The InChIKey is QNEVPIMNOPLMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.ClH/c8-5-1-2-6-4-7-3-5;/h2,4H,1,3H2;1H.
What are the key properties of 4,6-dihydro-1,3-diazepin-5-one;hydrochloride?
4,6-dihydro-1,3-diazepin-5-one;hydrochloride has a molecular weight of 146.58 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydro-1,3-diazepin-5-one;hydrochloride is sourced from PubChem (CID 145225412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).