3-methylazepan-2-one

C7H13NO — CID 581216

IUPAC3-methylazepan-2-one
SMILESCC1CCCCNC1=O
InChIInChI=1S/C7H13NO/c1-6-4-2-3-5-8-7(6)9/h6H,2-5H2,1H3,(H,8,9)
InChIKeyFGSUUFDRDVJCLT-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.92
Rot. Bonds

About 3-methylazepan-2-one

3-methylazepan-2-one (PubChem CID 581216) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-methylazepan-2-one.

Molecular Properties

Compound Name3-methylazepan-2-one
PubChem CID581216
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-methylazepan-2-one
SMILESCC1CCCCNC1=O
InChIInChI=1S/C7H13NO/c1-6-4-2-3-5-8-7(6)9/h6H,2-5H2,1H3,(H,8,9)
InChIKeyFGSUUFDRDVJCLT-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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Related Compounds

3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
3-methylazepan-2-one;molecular hydrogen
CID 142072840
ethane;3-methylazepan-2-one;propane
CID 142177771
2,2,6-trimethyl-1-oxa-8-azacyclotetradecan-7-one
CID 118518693
3-methylpiperidin-2-one;5-methylpiperidin-2-one
CID 157332595
3-(3,5-dimethylcyclohexyl)azepan-2-one
CID 104679675
3-bromo-azacycloundecan-2-one
CID 119089730
3-aminoazepan-2-one;nickel
CID 88838711
3-chloroazocan-2-one
CID 12706376
3-[(E)-prop-1-enyl]azepan-2-one
CID 153399753
3-methylpyrrolidin-2-one;1,1,3,3-tetramethylurea
CID 159990566

Frequently Asked Questions

What is the IUPAC name of 3-methylazepan-2-one?
The IUPAC name of 3-methylazepan-2-one (CID 581216) is 3-methylazepan-2-one.
What is the SMILES notation for 3-methylazepan-2-one?
The canonical SMILES for 3-methylazepan-2-one is CC1CCCCNC1=O.
What is the InChIKey of 3-methylazepan-2-one?
The InChIKey is FGSUUFDRDVJCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6-4-2-3-5-8-7(6)9/h6H,2-5H2,1H3,(H,8,9).
What are the key properties of 3-methylazepan-2-one?
3-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 3-methylazepan-2-one is sourced from PubChem (CID 581216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).