1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride

C11H13Cl3N2O — CID 118708361

IUPAC1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride
SMILESCl.O=C1CNCCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O.ClH/c12-9-3-2-8(6-10(9)13)15-5-1-4-14-7-11(15)16;/h2-3,6,14H,1,4-5,7H2;1H
InChIKeyGJZAPYUNMABLBD-UHFFFAOYSA-N
MW295.60 g/mol
LogP2.74
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride

1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride (PubChem CID 118708361) has the molecular formula C11H13Cl3N2O and a molecular weight of 295.60 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride
PubChem CID118708361
Molecular FormulaC11H13Cl3N2O
Molecular Weight295.60 g/mol
Exact Mass294.01
IUPAC Name1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride
SMILESCl.O=C1CNCCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O.ClH/c12-9-3-2-8(6-10(9)13)15-5-1-4-14-7-11(15)16;/h2-3,6,14H,1,4-5,7H2;1H
InChIKeyGJZAPYUNMABLBD-UHFFFAOYSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride (CID 118708361) is 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride is Cl.O=C1CNCCCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride?
The InChIKey is GJZAPYUNMABLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O.ClH/c12-9-3-2-8(6-10(9)13)15-5-1-4-14-7-11(15)16;/h2-3,6,14H,1,4-5,7H2;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride?
1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride has a molecular weight of 295.60 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-1,4-diazepan-2-one;hydrochloride is sourced from PubChem (CID 118708361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).