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

C5H8Cl2N2O — CID 142416002

IUPAC1,3-dihydro-1,4-diazepin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CN=CC=CN1
InChIInChI=1S/C5H6N2O.2ClH/c8-5-4-6-2-1-3-7-5;;/h1-3H,4H2,(H,7,8);2*1H
InChIKeyXACQHBKAZMQOAM-UHFFFAOYSA-N
MW183.04 g/mol
LogP0.54
Rot. Bonds

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

1,3-dihydro-1,4-diazepin-2-one;dihydrochloride (PubChem CID 142416002) has the molecular formula C5H8Cl2N2O and a molecular weight of 183.04 g/mol. Its IUPAC name is 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride.

Molecular Properties

Compound Name1,3-dihydro-1,4-diazepin-2-one;dihydrochloride
PubChem CID142416002
Molecular FormulaC5H8Cl2N2O
Molecular Weight183.04 g/mol
Exact Mass182.00
IUPAC Name1,3-dihydro-1,4-diazepin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CN=CC=CN1
InChIInChI=1S/C5H6N2O.2ClH/c8-5-4-6-2-1-3-7-5;;/h1-3H,4H2,(H,7,8);2*1H
InChIKeyXACQHBKAZMQOAM-UHFFFAOYSA-N
XLogP0.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,5]Diazepin-6-one
CID 67060830
1,4-Diazepinedione
CID 129782430
2-(1,4-Diazepin-1-yl)acetamide
CID 18001140
2H-pyrimidinecarboxamide chloride
CID 86742628
1,3-Dihydro-1,4-diazepin-2-one;hydrochloride
CID 118076544
1,3-Dihydro-1,4-diazepin-2-one;hydrobromide
CID 145236562
N-methyl-1,2-dihydropyrimidine-2-carboxamide
CID 150983515
1,2-Dihydropyrimidine-2-carboxamide;hydrochloride
CID 172694013
3-Methyl-1,3-dihydro-1,4-diazepin-2-one
CID 13553635

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride?
The IUPAC name of 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride (CID 142416002) is 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride.
What is the SMILES notation for 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride?
The canonical SMILES for 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride is Cl.Cl.O=C1CN=CC=CN1.
What is the InChIKey of 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride?
The InChIKey is XACQHBKAZMQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.2ClH/c8-5-4-6-2-1-3-7-5;;/h1-3H,4H2,(H,7,8);2*1H.
What are the key properties of 1,3-dihydro-1,4-diazepin-2-one;dihydrochloride?
1,3-dihydro-1,4-diazepin-2-one;dihydrochloride has a molecular weight of 183.04 g/mol, XLogP of 0.54, 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;dihydrochloride is sourced from PubChem (CID 142416002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).