1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate

C12H10N2O4 — CID 73414399

IUPAC1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C=CC)OC(=O)C(=C)C#N
InChIInChI=1S/C12H10N2O4/c1-4-5-10(17-11(15)8(2)6-13)18-12(16)9(3)7-14/h4-5,10H,2-3H2,1H3
InChIKeyNFYCHZNCGJYLNZ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.13
Rot. Bonds5

About 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate

1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate (PubChem CID 73414399) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
PubChem CID73414399
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C=CC)OC(=O)C(=C)C#N
InChIInChI=1S/C12H10N2O4/c1-4-5-10(17-11(15)8(2)6-13)18-12(16)9(3)7-14/h4-5,10H,2-3H2,1H3
InChIKeyNFYCHZNCGJYLNZ-UHFFFAOYSA-N
XLogP1.13
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 170426406
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
methyl prop-2-enoate;1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
CID 174770425
3-(2-cyanoprop-2-enoyloxy)-2-ethylbutanoic acid
CID 160925195
1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate
CID 87320372
1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate
CID 23002765
2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate
CID 141195674
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
CID 161002786

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate (CID 73414399) is 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C=CC)OC(=O)C(=C)C#N.
What is the InChIKey of 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate?
The InChIKey is NFYCHZNCGJYLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-4-5-10(17-11(15)8(2)6-13)18-12(16)9(3)7-14/h4-5,10H,2-3H2,1H3.
What are the key properties of 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate?
1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate has a molecular weight of 246.22 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 73414399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).