2-cyanoprop-2-enyl 2-cyanoprop-2-enoate

C8H6N2O2 — CID 89042085

IUPAC2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)COC(=O)C(=C)C#N
InChIInChI=1S/C8H6N2O2/c1-6(3-9)5-12-8(11)7(2)4-10/h1-2,5H2
InChIKeyQUIDKCDEOAXATA-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.69
Rot. Bonds3

About 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate

2-cyanoprop-2-enyl 2-cyanoprop-2-enoate (PubChem CID 89042085) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
PubChem CID89042085
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)COC(=O)C(=C)C#N
InChIInChI=1S/C8H6N2O2/c1-6(3-9)5-12-8(11)7(2)4-10/h1-2,5H2
InChIKeyQUIDKCDEOAXATA-UHFFFAOYSA-N
XLogP0.69
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoprop-2-enyl 2-methylprop-2-enoate
CID 141043475
2-cyanoprop-2-enyl 2-methylidenebutanoate
CID 118216233
2,2,4,4-tetramethylpentyl 2-cyanoprop-2-enoate
CID 129191043
bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
CID 21349210
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
2-trimethylsilylethyl 2-cyanoprop-2-enoate
CID 54203194
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
3-propoxypropyl 2-cyanoprop-2-enoate
CID 57423290
2-ethoxyethanol;ethyl 2-cyanoprop-2-enoate
CID 88737395
2-(methoxymethyl)prop-2-enenitrile
CID 13279677
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
CID 161002786
2-hexoxyethyl 2-cyanoprop-2-enoate
CID 20547382

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate (CID 89042085) is 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate is C=C(C#N)COC(=O)C(=C)C#N.
What is the InChIKey of 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate?
The InChIKey is QUIDKCDEOAXATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-6(3-9)5-12-8(11)7(2)4-10/h1-2,5H2.
What are the key properties of 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate?
2-cyanoprop-2-enyl 2-cyanoprop-2-enoate has a molecular weight of 162.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 89042085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).