2-(2-oxopropyl)azepane-1-carbaldehyde

C10H17NO2 — CID 13117688

IUPAC2-(2-oxopropyl)azepane-1-carbaldehyde
SMILESCC(=O)CC1CCCCCN1C=O
InChIInChI=1S/C10H17NO2/c1-9(13)7-10-5-3-2-4-6-11(10)8-12/h8,10H,2-7H2,1H3
InChIKeyZTMKQVWANUAXMC-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.37
Rot. Bonds3

About 2-(2-oxopropyl)azepane-1-carbaldehyde

2-(2-oxopropyl)azepane-1-carbaldehyde (PubChem CID 13117688) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(2-oxopropyl)azepane-1-carbaldehyde.

Molecular Properties

Compound Name2-(2-oxopropyl)azepane-1-carbaldehyde
PubChem CID13117688
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(2-oxopropyl)azepane-1-carbaldehyde
SMILESCC(=O)CC1CCCCCN1C=O
InChIInChI=1S/C10H17NO2/c1-9(13)7-10-5-3-2-4-6-11(10)8-12/h8,10H,2-7H2,1H3
InChIKeyZTMKQVWANUAXMC-UHFFFAOYSA-N
XLogP1.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(cycloheptanecarbonyl)azepan-2-yl]propan-2-one
CID 79553595
1-[1-(2-fluoroethyl)piperidin-2-yl]propan-2-one
CID 80695193
2-[[cyclohexyl(methyl)amino]methyl]piperidine-1-carbaldehyde
CID 87628416
2-(pyrrolidin-1-ylmethyl)piperidine-1-carbaldehyde
CID 88926703
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
1-(1-cyclohexylpyrrolidin-2-yl)propan-2-one
CID 79546496
1-[1-(2-cyclohexylacetyl)azepan-2-yl]propan-2-one
CID 79552906
1-[1-(2-cyclopropylacetyl)azepan-2-yl]propan-2-one
CID 79553061
1-[1-(2-cycloheptylacetyl)azepan-2-yl]propan-2-one
CID 114457934
1-(1-prop-2-ynylazepan-2-yl)propan-2-one
CID 79560607
(2R)-2-ethylpyrrolidine-1-carbaldehyde
CID 59526694
2-(3-oxopropyl)piperidine-1-carbaldehyde
CID 88835293

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropyl)azepane-1-carbaldehyde?
The IUPAC name of 2-(2-oxopropyl)azepane-1-carbaldehyde (CID 13117688) is 2-(2-oxopropyl)azepane-1-carbaldehyde.
What is the SMILES notation for 2-(2-oxopropyl)azepane-1-carbaldehyde?
The canonical SMILES for 2-(2-oxopropyl)azepane-1-carbaldehyde is CC(=O)CC1CCCCCN1C=O.
What is the InChIKey of 2-(2-oxopropyl)azepane-1-carbaldehyde?
The InChIKey is ZTMKQVWANUAXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9(13)7-10-5-3-2-4-6-11(10)8-12/h8,10H,2-7H2,1H3.
What are the key properties of 2-(2-oxopropyl)azepane-1-carbaldehyde?
2-(2-oxopropyl)azepane-1-carbaldehyde has a molecular weight of 183.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropyl)azepane-1-carbaldehyde is sourced from PubChem (CID 13117688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).