2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate

C15H18N2O4 — CID 161002786

IUPAC2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(C)C.C=CCOC(=O)C(=C)C#N
InChIInChI=1S/C8H11NO2.C7H7NO2/c1-6(2)5-11-8(10)7(3)4-9;1-3-4-10-7(9)6(2)5-8/h6H,3,5H2,1-2H3;3H,1-2,4H2
InChIKeyTWCIOXZGNZCOIH-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.06
Rot. Bonds6

About 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate

2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate (PubChem CID 161002786) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
PubChem CID161002786
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(C)C.C=CCOC(=O)C(=C)C#N
InChIInChI=1S/C8H11NO2.C7H7NO2/c1-6(2)5-11-8(10)7(3)4-9;1-3-4-10-7(9)6(2)5-8/h6H,3,5H2,1-2H3;3H,1-2,4H2
InChIKeyTWCIOXZGNZCOIH-UHFFFAOYSA-N
XLogP2.06
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
2-methylpropyl prop-2-enyl carbonate
CID 6420250
2-phenylpropyl 2-cyanoprop-2-enoate
CID 139645044
methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile
CID 163917231
[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate
CID 141308506
2-methylpropyl 2-cyanopropanoate
CID 53424522
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
CID 89042085
prop-2-enyl 3-cyanobutanoate
CID 173307961
prop-2-enyl 3-cyano-2-methylpropanoate
CID 173307983

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate (CID 161002786) is 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCC(C)C.C=CCOC(=O)C(=C)C#N.
What is the InChIKey of 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate?
The InChIKey is TWCIOXZGNZCOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C7H7NO2/c1-6(2)5-11-8(10)7(3)4-9;1-3-4-10-7(9)6(2)5-8/h6H,3,5H2,1-2H3;3H,1-2,4H2.
What are the key properties of 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate?
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate has a molecular weight of 290.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 161002786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).