3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile

C11H8N4O — CID 135391320

IUPAC3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile
SMILESCCCC(=O)C1C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C11H8N4O/c1-2-3-8(16)9-10(4-12,5-13)11(9,6-14)7-15/h9H,2-3H2,1H3
InChIKeyCHEZJJGRDQMGDH-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.05
Rot. Bonds3

About 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile

3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile (PubChem CID 135391320) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile
PubChem CID135391320
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile
SMILESCCCC(=O)C1C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C11H8N4O/c1-2-3-8(16)9-10(4-12,5-13)11(9,6-14)7-15/h9H,2-3H2,1H3
InChIKeyCHEZJJGRDQMGDH-UHFFFAOYSA-N
XLogP1.05
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

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CID 21294983
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S-cyano butanethioate
CID 126542025
N-(2-cyanoethyl)butanamide
CID 14899794
2-[chloro(cyano)methylidene]pentanoic acid
CID 87221585
1-butanoylpiperidine-4-carbonitrile
CID 39237347
2-butanoylcyclopentane-1,3-dione
CID 18504539
1-cycloheptylbutan-1-one
CID 54353743
zinc;butanoic acid;carbanide;sulfanide;hydrate;hydroiodide
CID 174703951
silver butanoate
CID 14944495
1-(3-aminocyclobutyl)butan-1-one
CID 116917645
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125

Frequently Asked Questions

What is the IUPAC name of 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile (CID 135391320) is 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile is CCCC(=O)C1C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile?
The InChIKey is CHEZJJGRDQMGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c1-2-3-8(16)9-10(4-12,5-13)11(9,6-14)7-15/h9H,2-3H2,1H3.
What are the key properties of 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile?
3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoylcyclopropane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 135391320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).