4-acetyl-2,6-dimethylideneheptanedinitrile

C11H12N2O — CID 54762673

IUPAC4-acetyl-2,6-dimethylideneheptanedinitrile
SMILESC=C(C#N)CC(CC(=C)C#N)C(C)=O
InChIInChI=1S/C11H12N2O/c1-8(6-12)4-11(10(3)14)5-9(2)7-13/h11H,1-2,4-5H2,3H3
InChIKeyNBYNFRCIGRYGJH-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.13
Rot. Bonds5

About 4-acetyl-2,6-dimethylideneheptanedinitrile

4-acetyl-2,6-dimethylideneheptanedinitrile (PubChem CID 54762673) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-acetyl-2,6-dimethylideneheptanedinitrile.

Molecular Properties

Compound Name4-acetyl-2,6-dimethylideneheptanedinitrile
PubChem CID54762673
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-acetyl-2,6-dimethylideneheptanedinitrile
SMILESC=C(C#N)CC(CC(=C)C#N)C(C)=O
InChIInChI=1S/C11H12N2O/c1-8(6-12)4-11(10(3)14)5-9(2)7-13/h11H,1-2,4-5H2,3H3
InChIKeyNBYNFRCIGRYGJH-UHFFFAOYSA-N
XLogP2.13
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14709476
3-acetylpentanedioic acid
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CID 141043475
(4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile
CID 11423836
formonitrile;2-methylprop-2-enenitrile
CID 174326031
isocyanic acid;2-methylprop-2-enenitrile
CID 172858040
ethene;2-methylidenebutanenitrile
CID 139503600
2-amino-3-hydroxypropanoic acid;2-methylidenepropanedinitrile
CID 175077443
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
2-cyanoprop-2-enyl 2-methylidenebutanoate
CID 118216233
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
CID 87662194
4-methyl-2-(2-methylprop-2-enyl)pent-4-enenitrile
CID 15304971

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2,6-dimethylideneheptanedinitrile?
The IUPAC name of 4-acetyl-2,6-dimethylideneheptanedinitrile (CID 54762673) is 4-acetyl-2,6-dimethylideneheptanedinitrile.
What is the SMILES notation for 4-acetyl-2,6-dimethylideneheptanedinitrile?
The canonical SMILES for 4-acetyl-2,6-dimethylideneheptanedinitrile is C=C(C#N)CC(CC(=C)C#N)C(C)=O.
What is the InChIKey of 4-acetyl-2,6-dimethylideneheptanedinitrile?
The InChIKey is NBYNFRCIGRYGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8(6-12)4-11(10(3)14)5-9(2)7-13/h11H,1-2,4-5H2,3H3.
What are the key properties of 4-acetyl-2,6-dimethylideneheptanedinitrile?
4-acetyl-2,6-dimethylideneheptanedinitrile has a molecular weight of 188.23 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2,6-dimethylideneheptanedinitrile is sourced from PubChem (CID 54762673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).