4-methyl-1,4-diazepan-5-one;hydrochloride

C6H13ClN2O — CID 18506888

IUPAC4-methyl-1,4-diazepan-5-one;hydrochloride
SMILESCN1CCNCCC1=O.Cl
InChIInChI=1S/C6H12N2O.ClH/c1-8-5-4-7-3-2-6(8)9;/h7H,2-5H2,1H3;1H
InChIKeyVNIITBBDEHGCFC-UHFFFAOYSA-N
MW164.64 g/mol
LogP-0.14
Rot. Bonds

About 4-methyl-1,4-diazepan-5-one;hydrochloride

4-methyl-1,4-diazepan-5-one;hydrochloride (PubChem CID 18506888) has the molecular formula C6H13ClN2O and a molecular weight of 164.64 g/mol. Its IUPAC name is 4-methyl-1,4-diazepan-5-one;hydrochloride.

Molecular Properties

Compound Name4-methyl-1,4-diazepan-5-one;hydrochloride
PubChem CID18506888
Molecular FormulaC6H13ClN2O
Molecular Weight164.64 g/mol
Exact Mass164.07
IUPAC Name4-methyl-1,4-diazepan-5-one;hydrochloride
SMILESCN1CCNCCC1=O.Cl
InChIInChI=1S/C6H12N2O.ClH/c1-8-5-4-7-3-2-6(8)9;/h7H,2-5H2,1H3;1H
InChIKeyVNIITBBDEHGCFC-UHFFFAOYSA-N
XLogP-0.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.64
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 117015312
7-methyl-1,7-diazacyclotridecan-8-one
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CID 160619641
methanethiol;1-methylpyrrolidin-2-one
CID 174894965
CID 174856842
CID 174856842
1-methylpiperazine;dihydrochloride
CID 2734715
(2R)-2,4-dimethyl-1,4-diazepan-5-one
CID 129371680
1-methylpiperidin-2-one;piperidin-2-one
CID 137374388
1-methylpyrrolidin-2-one;oxetane
CID 170438379
argon;carbanide;1-methylpiperidin-2-one;yttrium
CID 162062562
1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride
CID 163341836
4,5-dihydro-1H-imidazole;1-methylpyrrolidin-2-one
CID 158110382

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-diazepan-5-one;hydrochloride?
The IUPAC name of 4-methyl-1,4-diazepan-5-one;hydrochloride (CID 18506888) is 4-methyl-1,4-diazepan-5-one;hydrochloride.
What is the SMILES notation for 4-methyl-1,4-diazepan-5-one;hydrochloride?
The canonical SMILES for 4-methyl-1,4-diazepan-5-one;hydrochloride is CN1CCNCCC1=O.Cl.
What is the InChIKey of 4-methyl-1,4-diazepan-5-one;hydrochloride?
The InChIKey is VNIITBBDEHGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.ClH/c1-8-5-4-7-3-2-6(8)9;/h7H,2-5H2,1H3;1H.
What are the key properties of 4-methyl-1,4-diazepan-5-one;hydrochloride?
4-methyl-1,4-diazepan-5-one;hydrochloride has a molecular weight of 164.64 g/mol, XLogP of -0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-diazepan-5-one;hydrochloride is sourced from PubChem (CID 18506888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).