ethane;3-methylazepan-2-one;propane

C12H27NO — CID 142177771

IUPACethane;3-methylazepan-2-one;propane
SMILESCC.CC1CCCCNC1=O.CCC
InChIInChI=1S/C7H13NO.C3H8.C2H6/c1-6-4-2-3-5-8-7(6)9;1-3-2;1-2/h6H,2-5H2,1H3,(H,8,9);3H2,1-2H3;1-2H3
InChIKeyBTOISRLCISHWIV-UHFFFAOYSA-N
MW201.35 g/mol
LogP3.37
Rot. Bonds

About ethane;3-methylazepan-2-one;propane

ethane;3-methylazepan-2-one;propane (PubChem CID 142177771) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is ethane;3-methylazepan-2-one;propane.

Molecular Properties

Compound Nameethane;3-methylazepan-2-one;propane
PubChem CID142177771
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Nameethane;3-methylazepan-2-one;propane
SMILESCC.CC1CCCCNC1=O.CCC
InChIInChI=1S/C7H13NO.C3H8.C2H6/c1-6-4-2-3-5-8-7(6)9;1-3-2;1-2/h6H,2-5H2,1H3,(H,8,9);3H2,1-2H3;1-2H3
InChIKeyBTOISRLCISHWIV-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methylazepan-2-one
CID 581216
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
3-methylazepan-2-one;molecular hydrogen
CID 142072840
[(1R)-1-[(3R)-2-oxoazepan-3-yl]propyl]azanium
CID 7047454
2,2,6-trimethyl-1-oxa-8-azacyclotetradecan-7-one
CID 118518693
3-methylpiperidin-2-one;5-methylpiperidin-2-one
CID 157332595
(3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one
CID 177443544
3-butanoylazepan-2-one
CID 18359756
(3R)-3-[(1R)-1-aminopropyl]azepan-2-one
CID 7047455
3-methylpyrrolidin-2-one;1,1,3,3-tetramethylurea
CID 159990566
3-(3,5-dimethylcyclohexyl)azepan-2-one
CID 104679675

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylazepan-2-one;propane?
The IUPAC name of ethane;3-methylazepan-2-one;propane (CID 142177771) is ethane;3-methylazepan-2-one;propane.
What is the SMILES notation for ethane;3-methylazepan-2-one;propane?
The canonical SMILES for ethane;3-methylazepan-2-one;propane is CC.CC1CCCCNC1=O.CCC.
What is the InChIKey of ethane;3-methylazepan-2-one;propane?
The InChIKey is BTOISRLCISHWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C3H8.C2H6/c1-6-4-2-3-5-8-7(6)9;1-3-2;1-2/h6H,2-5H2,1H3,(H,8,9);3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methylazepan-2-one;propane?
ethane;3-methylazepan-2-one;propane has a molecular weight of 201.35 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylazepan-2-one;propane is sourced from PubChem (CID 142177771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).