2-(2-methylazepan-1-yl)ethenone

C9H15NO — CID 154190225

IUPAC2-(2-methylazepan-1-yl)ethenone
SMILESCC1CCCCCN1C=C=O
InChIInChI=1S/C9H15NO/c1-9-5-3-2-4-6-10(9)7-8-11/h7,9H,2-6H2,1H3
InChIKeyJJGWMOACBOJTML-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.60
Rot. Bonds1

About 2-(2-methylazepan-1-yl)ethenone

2-(2-methylazepan-1-yl)ethenone (PubChem CID 154190225) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-(2-methylazepan-1-yl)ethenone.

Molecular Properties

Compound Name2-(2-methylazepan-1-yl)ethenone
PubChem CID154190225
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-(2-methylazepan-1-yl)ethenone
SMILESCC1CCCCCN1C=C=O
InChIInChI=1S/C9H15NO/c1-9-5-3-2-4-6-10(9)7-8-11/h7,9H,2-6H2,1H3
InChIKeyJJGWMOACBOJTML-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methylpyrrolidine-1-carbaldehyde
CID 177315996
methyl 3-(2-methylazepan-1-yl)prop-2-enoate
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1,2-dimethyl-azacyclotetradecane
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1,2-dimethyl-azacyclododecane
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(E)-3-[(2R)-2-methylpyrrolidin-1-yl]prop-2-enal
CID 134850692
ethane;1-ethyl-2-methylazepane
CID 145020951
N,N-diethylformamide;ethane;methanamine;2-methylpiperidine-1-carbaldehyde
CID 145331952
3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid
CID 79896762
(2R,7S)-1,2,7-trimethylazepane
CID 142119830
1-[(2-methylpiperidin-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 62277310
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
2-methyl-1-propan-2-ylazepane
CID 66910895

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylazepan-1-yl)ethenone?
The IUPAC name of 2-(2-methylazepan-1-yl)ethenone (CID 154190225) is 2-(2-methylazepan-1-yl)ethenone.
What is the SMILES notation for 2-(2-methylazepan-1-yl)ethenone?
The canonical SMILES for 2-(2-methylazepan-1-yl)ethenone is CC1CCCCCN1C=C=O.
What is the InChIKey of 2-(2-methylazepan-1-yl)ethenone?
The InChIKey is JJGWMOACBOJTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-9-5-3-2-4-6-10(9)7-8-11/h7,9H,2-6H2,1H3.
What are the key properties of 2-(2-methylazepan-1-yl)ethenone?
2-(2-methylazepan-1-yl)ethenone has a molecular weight of 153.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylazepan-1-yl)ethenone is sourced from PubChem (CID 154190225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).