1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride

C12H15Cl3N2O — CID 118708362

IUPAC1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride
SMILESCC1CNCC(=O)N(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C12H14Cl2N2O.ClH/c1-8-5-15-6-12(17)16(7-8)9-2-3-10(13)11(14)4-9;/h2-4,8,15H,5-7H2,1H3;1H
InChIKeyMTYNQRLUWCXWLL-UHFFFAOYSA-N
MW309.62 g/mol
LogP2.99
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride

1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride (PubChem CID 118708362) has the molecular formula C12H15Cl3N2O and a molecular weight of 309.62 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride
PubChem CID118708362
Molecular FormulaC12H15Cl3N2O
Molecular Weight309.62 g/mol
Exact Mass308.02
IUPAC Name1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride
SMILESCC1CNCC(=O)N(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C12H14Cl2N2O.ClH/c1-8-5-15-6-12(17)16(7-8)9-2-3-10(13)11(14)4-9;/h2-4,8,15H,5-7H2,1H3;1H
InChIKeyMTYNQRLUWCXWLL-UHFFFAOYSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 52.99
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)-6-methyl-1,4-diazepan-2-one;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride (CID 118708362) is 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride is CC1CNCC(=O)N(c2ccc(Cl)c(Cl)c2)C1.Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride?
The InChIKey is MTYNQRLUWCXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O.ClH/c1-8-5-15-6-12(17)16(7-8)9-2-3-10(13)11(14)4-9;/h2-4,8,15H,5-7H2,1H3;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride?
1-(3,4-dichlorophenyl)-6-methyl-1,4-diazepan-2-one;hydrochloride has a molecular weight of 309.62 g/mol, XLogP of 2.99, 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)-6-methyl-1,4-diazepan-2-one;hydrochloride is sourced from PubChem (CID 118708362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).