4-methylazepan-2-one

C7H13NO — CID 19242

IUPAC4-methylazepan-2-one
SMILESCC1CCCNC(=O)C1
InChIInChI=1S/C7H13NO/c1-6-3-2-4-8-7(9)5-6/h6H,2-5H2,1H3,(H,8,9)
InChIKeySUXWXEJDQZBDNL-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.92
Rot. Bonds

About 4-methylazepan-2-one

4-methylazepan-2-one (PubChem CID 19242) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-methylazepan-2-one.

Molecular Properties

Compound Name4-methylazepan-2-one
PubChem CID19242
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-methylazepan-2-one
SMILESCC1CCCNC(=O)C1
InChIInChI=1S/C7H13NO/c1-6-3-2-4-8-7(9)5-6/h6H,2-5H2,1H3,(H,8,9)
InChIKeySUXWXEJDQZBDNL-UHFFFAOYSA-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 4-methylazepan-2-one?
The IUPAC name of 4-methylazepan-2-one (CID 19242) is 4-methylazepan-2-one.
What is the SMILES notation for 4-methylazepan-2-one?
The canonical SMILES for 4-methylazepan-2-one is CC1CCCNC(=O)C1.
What is the InChIKey of 4-methylazepan-2-one?
The InChIKey is SUXWXEJDQZBDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6-3-2-4-8-7(9)5-6/h6H,2-5H2,1H3,(H,8,9).
What are the key properties of 4-methylazepan-2-one?
4-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 4-methylazepan-2-one is sourced from PubChem (CID 19242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).