3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile

C10H13NO2 — CID 148779362

IUPAC3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile
SMILESCOC1C=CC(C(=O)CC#N)CC1
InChIInChI=1S/C10H13NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2,4,8-9H,3,5-6H2,1H3
InChIKeyOJZOZNMLMOTFPL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.45
Rot. Bonds3

About 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile

3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile (PubChem CID 148779362) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile
PubChem CID148779362
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile
SMILESCOC1C=CC(C(=O)CC#N)CC1
InChIInChI=1S/C10H13NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2,4,8-9H,3,5-6H2,1H3
InChIKeyOJZOZNMLMOTFPL-UHFFFAOYSA-N
XLogP1.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile (CID 148779362) is 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile is COC1C=CC(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile?
The InChIKey is OJZOZNMLMOTFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2,4,8-9H,3,5-6H2,1H3.
What are the key properties of 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile?
3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile has a molecular weight of 179.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycyclohex-2-en-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 148779362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).