1-methyl-3-(methylamino)-7-methylideneazepan-2-one

C9H16N2O — CID 89268207

IUPAC1-methyl-3-(methylamino)-7-methylideneazepan-2-one
SMILESC=C1CCCC(NC)C(=O)N1C
InChIInChI=1S/C9H16N2O/c1-7-5-4-6-8(10-2)9(12)11(7)3/h8,10H,1,4-6H2,2-3H3
InChIKeyHZNPDZJXCBOYBY-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.73
Rot. Bonds1

About 1-methyl-3-(methylamino)-7-methylideneazepan-2-one

1-methyl-3-(methylamino)-7-methylideneazepan-2-one (PubChem CID 89268207) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-methyl-3-(methylamino)-7-methylideneazepan-2-one.

Molecular Properties

Compound Name1-methyl-3-(methylamino)-7-methylideneazepan-2-one
PubChem CID89268207
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-methyl-3-(methylamino)-7-methylideneazepan-2-one
SMILESC=C1CCCC(NC)C(=O)N1C
InChIInChI=1S/C9H16N2O/c1-7-5-4-6-8(10-2)9(12)11(7)3/h8,10H,1,4-6H2,2-3H3
InChIKeyHZNPDZJXCBOYBY-UHFFFAOYSA-N
XLogP0.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(methylamino)-7-methylideneazepan-2-one?
The IUPAC name of 1-methyl-3-(methylamino)-7-methylideneazepan-2-one (CID 89268207) is 1-methyl-3-(methylamino)-7-methylideneazepan-2-one.
What is the SMILES notation for 1-methyl-3-(methylamino)-7-methylideneazepan-2-one?
The canonical SMILES for 1-methyl-3-(methylamino)-7-methylideneazepan-2-one is C=C1CCCC(NC)C(=O)N1C.
What is the InChIKey of 1-methyl-3-(methylamino)-7-methylideneazepan-2-one?
The InChIKey is HZNPDZJXCBOYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7-5-4-6-8(10-2)9(12)11(7)3/h8,10H,1,4-6H2,2-3H3.
What are the key properties of 1-methyl-3-(methylamino)-7-methylideneazepan-2-one?
1-methyl-3-(methylamino)-7-methylideneazepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(methylamino)-7-methylideneazepan-2-one is sourced from PubChem (CID 89268207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).