(2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile

C14H16N4O — CID 58426321

IUPAC(2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
SMILES[C-]#[N+]CN(/C=C/C=C(\C#N)C(=O)C(C)(C)C)C[N+]#[C-]
InChIInChI=1S/C14H16N4O/c1-14(2,3)13(19)12(9-15)7-6-8-18(10-16-4)11-17-5/h6-8H,10-11H2,1-3H3/b8-6+,12-7+
InChIKeyPHMZDANCRSTPMJ-ULBORTECSA-N
MW256.31 g/mol
LogP2.62
Rot. Bonds5

About (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile

(2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile (PubChem CID 58426321) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
PubChem CID58426321
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
SMILES[C-]#[N+]CN(/C=C/C=C(\C#N)C(=O)C(C)(C)C)C[N+]#[C-]
InChIInChI=1S/C14H16N4O/c1-14(2,3)13(19)12(9-15)7-6-8-18(10-16-4)11-17-5/h6-8H,10-11H2,1-3H3/b8-6+,12-7+
InChIKeyPHMZDANCRSTPMJ-ULBORTECSA-N
XLogP2.62
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
CID 88530848
(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
CID 75487701
2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
CID 123475271
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile
CID 131972873
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile
CID 166438409
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile (CID 58426321) is (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile is [C-]#[N+]CN(/C=C/C=C(\C#N)C(=O)C(C)(C)C)C[N+]#[C-].
What is the InChIKey of (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
The InChIKey is PHMZDANCRSTPMJ-ULBORTECSA-N. The full InChI is InChI=1S/C14H16N4O/c1-14(2,3)13(19)12(9-15)7-6-8-18(10-16-4)11-17-5/h6-8H,10-11H2,1-3H3/b8-6+,12-7+.
What are the key properties of (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
(2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile has a molecular weight of 256.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[bis(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile is sourced from PubChem (CID 58426321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).