(5S)-5-methylazepan-2-one

C7H13NO — CID 51419001

IUPAC(5S)-5-methylazepan-2-one
SMILESC[C@@H]1CCNC(=O)CC1
InChIInChI=1S/C7H13NO/c1-6-2-3-7(9)8-5-4-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m0/s1
InChIKeyBXYQVGFHMYTNBX-LURJTMIESA-N
MW127.19 g/mol
LogP0.92
Rot. Bonds

About (5S)-5-methylazepan-2-one

(5S)-5-methylazepan-2-one (PubChem CID 51419001) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (5S)-5-methylazepan-2-one.

Molecular Properties

Compound Name(5S)-5-methylazepan-2-one
PubChem CID51419001
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(5S)-5-methylazepan-2-one
SMILESC[C@@H]1CCNC(=O)CC1
InChIInChI=1S/C7H13NO/c1-6-2-3-7(9)8-5-4-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m0/s1
InChIKeyBXYQVGFHMYTNBX-LURJTMIESA-N
XLogP0.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methylazepan-2-one?
The IUPAC name of (5S)-5-methylazepan-2-one (CID 51419001) is (5S)-5-methylazepan-2-one.
What is the SMILES notation for (5S)-5-methylazepan-2-one?
The canonical SMILES for (5S)-5-methylazepan-2-one is C[C@@H]1CCNC(=O)CC1.
What is the InChIKey of (5S)-5-methylazepan-2-one?
The InChIKey is BXYQVGFHMYTNBX-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO/c1-6-2-3-7(9)8-5-4-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m0/s1.
What are the key properties of (5S)-5-methylazepan-2-one?
(5S)-5-methylazepan-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methylazepan-2-one is sourced from PubChem (CID 51419001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).