1-(2-ethoxyethyl)cycloheptane-1-carbonitrile

C12H21NO — CID 65390901

IUPAC1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
SMILESCCOCCC1(C#N)CCCCCC1
InChIInChI=1S/C12H21NO/c1-2-14-10-9-12(11-13)7-5-3-4-6-8-12/h2-10H2,1H3
InChIKeyAWVAYQLWGARLNJ-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.28
Rot. Bonds4

About 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile

1-(2-ethoxyethyl)cycloheptane-1-carbonitrile (PubChem CID 65390901) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
PubChem CID65390901
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
SMILESCCOCCC1(C#N)CCCCCC1
InChIInChI=1S/C12H21NO/c1-2-14-10-9-12(11-13)7-5-3-4-6-8-12/h2-10H2,1H3
InChIKeyAWVAYQLWGARLNJ-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile (CID 65390901) is 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile is CCOCCC1(C#N)CCCCCC1.
What is the InChIKey of 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile?
The InChIKey is AWVAYQLWGARLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-14-10-9-12(11-13)7-5-3-4-6-8-12/h2-10H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile?
1-(2-ethoxyethyl)cycloheptane-1-carbonitrile has a molecular weight of 195.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 65390901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).