2-(3-ethylcyclobutyl)-3-oxopropanenitrile

C9H13NO — CID 122599916

IUPAC2-(3-ethylcyclobutyl)-3-oxopropanenitrile
SMILESCCC1CC(C(C#N)C=O)C1
InChIInChI=1S/C9H13NO/c1-2-7-3-8(4-7)9(5-10)6-11/h6-9H,2-4H2,1H3
InChIKeyMNCQTENITONZRN-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.76
Rot. Bonds3

About 2-(3-ethylcyclobutyl)-3-oxopropanenitrile

2-(3-ethylcyclobutyl)-3-oxopropanenitrile (PubChem CID 122599916) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(3-ethylcyclobutyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-ethylcyclobutyl)-3-oxopropanenitrile
PubChem CID122599916
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-(3-ethylcyclobutyl)-3-oxopropanenitrile
SMILESCCC1CC(C(C#N)C=O)C1
InChIInChI=1S/C9H13NO/c1-2-7-3-8(4-7)9(5-10)6-11/h6-9H,2-4H2,1H3
InChIKeyMNCQTENITONZRN-UHFFFAOYSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.76
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

2-cyclopropyl-3-oxopropanenitrile;2-methoxy-2-methylpropane
CID 170581782
1-ethyl-3,5-di(propan-2-yl)cyclohexane
CID 90833557
(2S)-4-ethyl-1,2-dimethylcyclopentane
CID 149056409
1-(3-ethylcyclobutyl)propan-1-amine
CID 144526392
(2S)-2-formylbutanenitrile
CID 93296310
1,3-diethylcyclobutane;methane;propane
CID 161327157
cyclopropyl-(3-ethylcyclopentyl)methanol
CID 65411720
2-(2,4-diethylcyclopentyl)acetonitrile
CID 167210010
(3aS,6aR)-2-ethyl-5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 177020606
3-ethylbicyclo[3.1.1]heptane
CID 59715790
(1S,5R)-3-ethylbicyclo[3.1.0]hexane
CID 154521866
2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368212

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylcyclobutyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-ethylcyclobutyl)-3-oxopropanenitrile (CID 122599916) is 2-(3-ethylcyclobutyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-ethylcyclobutyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-ethylcyclobutyl)-3-oxopropanenitrile is CCC1CC(C(C#N)C=O)C1.
What is the InChIKey of 2-(3-ethylcyclobutyl)-3-oxopropanenitrile?
The InChIKey is MNCQTENITONZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-7-3-8(4-7)9(5-10)6-11/h6-9H,2-4H2,1H3.
What are the key properties of 2-(3-ethylcyclobutyl)-3-oxopropanenitrile?
2-(3-ethylcyclobutyl)-3-oxopropanenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclobutyl)-3-oxopropanenitrile is sourced from PubChem (CID 122599916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).