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

C14H16N4O — CID 88530848

IUPAC(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/C=C/N(CC#N)CC#N
InChIInChI=1S/C14H16N4O/c1-14(2,3)13(19)12(11-17)5-4-8-18(9-6-15)10-7-16/h4-5,8H,9-10H2,1-3H3/b8-4+,12-5+
InChIKeyHKPJOJGKVJLZNA-FWSLBAKWSA-N
MW256.31 g/mol
LogP1.91
Rot. Bonds5

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

(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile (PubChem CID 88530848) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
PubChem CID88530848
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/C=C/N(CC#N)CC#N
InChIInChI=1S/C14H16N4O/c1-14(2,3)13(19)12(11-17)5-4-8-18(9-6-15)10-7-16/h4-5,8H,9-10H2,1-3H3/b8-4+,12-5+
InChIKeyHKPJOJGKVJLZNA-FWSLBAKWSA-N
XLogP1.91
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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(isocyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile
CID 58426321
(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
CID 75487701
(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile
CID 131972873
2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
CID 123475271
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
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
(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
CID 89387177
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(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile (CID 88530848) is (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile is CC(C)(C)C(=O)/C(C#N)=C/C=C/N(CC#N)CC#N.
What is the InChIKey of (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
The InChIKey is HKPJOJGKVJLZNA-FWSLBAKWSA-N. The full InChI is InChI=1S/C14H16N4O/c1-14(2,3)13(19)12(11-17)5-4-8-18(9-6-15)10-7-16/h4-5,8H,9-10H2,1-3H3/b8-4+,12-5+.
What are the key properties of (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile?
(2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile has a molecular weight of 256.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[bis(cyanomethyl)amino]-2-(2,2-dimethylpropanoyl)penta-2,4-dienenitrile is sourced from PubChem (CID 88530848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).