2-(4-butoxybenzoyl)propanedinitrile

C14H14N2O2 — CID 113225564

IUPAC2-(4-butoxybenzoyl)propanedinitrile
SMILESCCCCOc1ccc(C(=O)C(C#N)C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14(17)12(9-15)10-16/h4-7,12H,2-3,8H2,1H3
InChIKeyLXGSPNKMQUUTQU-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.71
Rot. Bonds6

About 2-(4-butoxybenzoyl)propanedinitrile

2-(4-butoxybenzoyl)propanedinitrile (PubChem CID 113225564) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(4-butoxybenzoyl)propanedinitrile.

Molecular Properties

Compound Name2-(4-butoxybenzoyl)propanedinitrile
PubChem CID113225564
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-(4-butoxybenzoyl)propanedinitrile
SMILESCCCCOc1ccc(C(=O)C(C#N)C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14(17)12(9-15)10-16/h4-7,12H,2-3,8H2,1H3
InChIKeyLXGSPNKMQUUTQU-UHFFFAOYSA-N
XLogP2.71
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
propyl 4-butoxybenzoate
CID 43389566
(4-butoxybenzoyl)-methanidylazanium
CID 59280565
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxybenzoyl)propanedinitrile?
The IUPAC name of 2-(4-butoxybenzoyl)propanedinitrile (CID 113225564) is 2-(4-butoxybenzoyl)propanedinitrile.
What is the SMILES notation for 2-(4-butoxybenzoyl)propanedinitrile?
The canonical SMILES for 2-(4-butoxybenzoyl)propanedinitrile is CCCCOc1ccc(C(=O)C(C#N)C#N)cc1.
What is the InChIKey of 2-(4-butoxybenzoyl)propanedinitrile?
The InChIKey is LXGSPNKMQUUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14(17)12(9-15)10-16/h4-7,12H,2-3,8H2,1H3.
What are the key properties of 2-(4-butoxybenzoyl)propanedinitrile?
2-(4-butoxybenzoyl)propanedinitrile has a molecular weight of 242.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxybenzoyl)propanedinitrile is sourced from PubChem (CID 113225564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).