2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile

C20H25N3O4 — CID 160765029

IUPAC2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C(C#N)C(=O)OCC(CC)CCCC.C=C1C(=O)NC(=O)C(C#N)=C1C
InChIInChI=1S/C12H19NO2.C8H6N2O2/c1-4-6-7-11(5-2)9-15-12(14)10(3)8-13;1-4-5(2)7(11)10-8(12)6(4)3-9/h11H,3-7,9H2,1-2H3;2H2,1H3,(H,10,11,12)
InChIKeyRYOKHLAWOYIDEM-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.86
Rot. Bonds7

About 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile

2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (PubChem CID 160765029) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
PubChem CID160765029
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C(C#N)C(=O)OCC(CC)CCCC.C=C1C(=O)NC(=O)C(C#N)=C1C
InChIInChI=1S/C12H19NO2.C8H6N2O2/c1-4-6-7-11(5-2)9-15-12(14)10(3)8-13;1-4-5(2)7(11)10-8(12)6(4)3-9/h11H,3-7,9H2,1-2H3;2H2,1H3,(H,10,11,12)
InChIKeyRYOKHLAWOYIDEM-UHFFFAOYSA-N
XLogP2.86
TPSA120.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
ethyl 2-ethylhexyl carbonate
CID 54194012
4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842373
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (CID 160765029) is 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is C=C(C#N)C(=O)OCC(CC)CCCC.C=C1C(=O)NC(=O)C(C#N)=C1C.
What is the InChIKey of 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is RYOKHLAWOYIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.C8H6N2O2/c1-4-6-7-11(5-2)9-15-12(14)10(3)8-13;1-4-5(2)7(11)10-8(12)6(4)3-9/h11H,3-7,9H2,1-2H3;2H2,1H3,(H,10,11,12).
What are the key properties of 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyanoprop-2-enoate;4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 160765029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).