methane;5-methylazepan-2-one

C9H21NO — CID 158920172

IUPACmethane;5-methylazepan-2-one
SMILESC.C.CC1CCNC(=O)CC1
InChIInChI=1S/C7H13NO.2CH4/c1-6-2-3-7(9)8-5-4-6;;/h6H,2-5H2,1H3,(H,8,9);2*1H4
InChIKeyJHSVISPPUUCRID-UHFFFAOYSA-N
MW159.27 g/mol
LogP2.19
Rot. Bonds

About methane;5-methylazepan-2-one

methane;5-methylazepan-2-one (PubChem CID 158920172) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is methane;5-methylazepan-2-one.

Molecular Properties

Compound Namemethane;5-methylazepan-2-one
PubChem CID158920172
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Namemethane;5-methylazepan-2-one
SMILESC.C.CC1CCNC(=O)CC1
InChIInChI=1S/C7H13NO.2CH4/c1-6-2-3-7(9)8-5-4-6;;/h6H,2-5H2,1H3,(H,8,9);2*1H4
InChIKeyJHSVISPPUUCRID-UHFFFAOYSA-N
XLogP2.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(5S)-5-methylazepan-2-one
CID 51419001
5-methylpiperidin-2-one
CID 10877083
4-methylpiperidin-2-one;propane
CID 142565813
5-aminoazepan-2-one;ethane
CID 142912069
5-sulfanylazepan-2-one
CID 87332653
5-hydroxyazepan-2-one
CID 14609266
(4R)-4-methylazepan-2-one
CID 12689799
3-methylpiperidin-2-one;5-methylpiperidin-2-one
CID 157332595
4-(2-oxopiperidin-4-yl)piperidin-2-one
CID 66803450
5-(hydroxymethyl)azepan-2-one
CID 75481334
5-(trifluoromethyl)azepan-2-one
CID 12579051
1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one
CID 60729040

Frequently Asked Questions

What is the IUPAC name of methane;5-methylazepan-2-one?
The IUPAC name of methane;5-methylazepan-2-one (CID 158920172) is methane;5-methylazepan-2-one.
What is the SMILES notation for methane;5-methylazepan-2-one?
The canonical SMILES for methane;5-methylazepan-2-one is C.C.CC1CCNC(=O)CC1.
What is the InChIKey of methane;5-methylazepan-2-one?
The InChIKey is JHSVISPPUUCRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.2CH4/c1-6-2-3-7(9)8-5-4-6;;/h6H,2-5H2,1H3,(H,8,9);2*1H4.
What are the key properties of methane;5-methylazepan-2-one?
methane;5-methylazepan-2-one has a molecular weight of 159.27 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methylazepan-2-one is sourced from PubChem (CID 158920172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).