bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate

C16H12N2O4 — CID 21349210

IUPACbis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
SMILESC=C(C#N)COC(=O)c1ccc(C(=O)OCC(=C)C#N)cc1
InChIInChI=1S/C16H12N2O4/c1-11(7-17)9-21-15(19)13-3-5-14(6-4-13)16(20)22-10-12(2)8-18/h3-6H,1-2,9-10H2
InChIKeyBWPQGGWGJKKZKV-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.16
Rot. Bonds6

About bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate

bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate (PubChem CID 21349210) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
PubChem CID21349210
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namebis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
SMILESC=C(C#N)COC(=O)c1ccc(C(=O)OCC(=C)C#N)cc1
InChIInChI=1S/C16H12N2O4/c1-11(7-17)9-21-15(19)13-3-5-14(6-4-13)16(20)22-10-12(2)8-18/h3-6H,1-2,9-10H2
InChIKeyBWPQGGWGJKKZKV-UHFFFAOYSA-N
XLogP2.16
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoprop-2-enyl 2-methylprop-2-enoate
CID 141043475
(2-cyano-2-methylpropyl) 4-acetylbenzoate
CID 75520103
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
2-cyanoprop-2-enyl 2-methylidenebutanoate
CID 118216233
cyanomethyl 4-cyanobenzoate
CID 147259846
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
CID 58566933
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499400

Frequently Asked Questions

What is the IUPAC name of bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate (CID 21349210) is bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate is C=C(C#N)COC(=O)c1ccc(C(=O)OCC(=C)C#N)cc1.
What is the InChIKey of bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate?
The InChIKey is BWPQGGWGJKKZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-11(7-17)9-21-15(19)13-3-5-14(6-4-13)16(20)22-10-12(2)8-18/h3-6H,1-2,9-10H2.
What are the key properties of bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate?
bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 21349210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).