2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile

C16H14N2O — CID 134411867

IUPAC2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile
SMILESCCCCc1ccc2c(c1)C(=C(C#N)C#N)CC2=O
InChIInChI=1S/C16H14N2O/c1-2-3-4-11-5-6-13-15(7-11)14(8-16(13)19)12(9-17)10-18/h5-7H,2-4,8H2,1H3
InChIKeyVZMTVZSQILDDOS-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.42
Rot. Bonds3

About 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile

2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile (PubChem CID 134411867) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile
PubChem CID134411867
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile
SMILESCCCCc1ccc2c(c1)C(=C(C#N)C#N)CC2=O
InChIInChI=1S/C16H14N2O/c1-2-3-4-11-5-6-13-15(7-11)14(8-16(13)19)12(9-17)10-18/h5-7H,2-4,8H2,1H3
InChIKeyVZMTVZSQILDDOS-UHFFFAOYSA-N
XLogP3.42
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

6-butyl-2,3-dihydrochromen-4-one
CID 66595033
2-octylanthracene-9,10-dione
CID 141254876
5-(2-chloroethyl)indene-1,3-dione
CID 158287188
(5-butyl-1,3-dioxoinden-2-yl) acetate
CID 139642974
5-octyl-2,3-dihydroinden-1-one
CID 67248522
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
4-butyl-2-(5-butyl-2-nitrosophenyl)-1-nitrosobenzene
CID 121286154
2-(2,7-diethylfluoren-9-ylidene)propanedinitrile
CID 89009110
3,9-dihexyl-12,14-dihydropentacene-5,7-dione
CID 23586534
2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168606487
6-pentyl-4H-isochromene-1,3-dione
CID 10243023
(2-butylfluoren-9-ylidene)hydrazine
CID 162724220

Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile?
The IUPAC name of 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile (CID 134411867) is 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile is CCCCc1ccc2c(c1)C(=C(C#N)C#N)CC2=O.
What is the InChIKey of 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile?
The InChIKey is VZMTVZSQILDDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-3-4-11-5-6-13-15(7-11)14(8-16(13)19)12(9-17)10-18/h5-7H,2-4,8H2,1H3.
What are the key properties of 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile?
2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile has a molecular weight of 250.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile is sourced from PubChem (CID 134411867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).