(3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one

C9H16N2O — CID 59118695

IUPAC(3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one
SMILESC=N[C@H]1CCCC(C)(C)NC1=O
InChIInChI=1S/C9H16N2O/c1-9(2)6-4-5-7(10-3)8(12)11-9/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyFZFJQBKCZXRMDC-ZETCQYMHSA-N
MW168.24 g/mol
LogP1.13
Rot. Bonds1

About (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one

(3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one (PubChem CID 59118695) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one.

Molecular Properties

Compound Name(3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one
PubChem CID59118695
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one
SMILESC=N[C@H]1CCCC(C)(C)NC1=O
InChIInChI=1S/C9H16N2O/c1-9(2)6-4-5-7(10-3)8(12)11-9/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyFZFJQBKCZXRMDC-ZETCQYMHSA-N
XLogP1.13
TPSA41.46 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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one?
The IUPAC name of (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one (CID 59118695) is (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one.
What is the SMILES notation for (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one?
The canonical SMILES for (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one is C=N[C@H]1CCCC(C)(C)NC1=O.
What is the InChIKey of (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one?
The InChIKey is FZFJQBKCZXRMDC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2)6-4-5-7(10-3)8(12)11-9/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one?
(3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7,7-dimethyl-3-(methylideneamino)azepan-2-one is sourced from PubChem (CID 59118695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).