2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile

C15H16N2O — CID 4191127

IUPAC2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1C(C)(C)C
InChIInChI=1S/C15H16N2O/c1-15(2,3)13-8-11(5-6-14(13)18-4)7-12(9-16)10-17/h5-8H,1-4H3
InChIKeyWLTLPVOZDZFZOZ-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.42
Rot. Bonds2

About 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile

2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile (PubChem CID 4191127) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
PubChem CID4191127
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1C(C)(C)C
InChIInChI=1S/C15H16N2O/c1-15(2,3)13-8-11(5-6-14(13)18-4)7-12(9-16)10-17/h5-8H,1-4H3
InChIKeyWLTLPVOZDZFZOZ-UHFFFAOYSA-N
XLogP3.42
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
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

(Z)-3-(3-tert-butyl-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 27060391
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
3-tert-butyl-4-methoxybenzaldehyde
CID 3774604
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
CID 89208236
N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide
CID 4661411
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
CID 49311619
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
(E)-3-(3-tert-butyl-4-methoxyphenyl)prop-2-en-1-amine
CID 82286004
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile (CID 4191127) is 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile is COc1ccc(C=C(C#N)C#N)cc1C(C)(C)C.
What is the InChIKey of 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile?
The InChIKey is WLTLPVOZDZFZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-15(2,3)13-8-11(5-6-14(13)18-4)7-12(9-16)10-17/h5-8H,1-4H3.
What are the key properties of 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile?
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile has a molecular weight of 240.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 4191127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).