1-cyanopropyl 2-methylprop-2-enoate

C8H11NO2 — CID 22596498

IUPAC1-cyanopropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C#N)CC
InChIInChI=1S/C8H11NO2/c1-4-7(5-9)11-8(10)6(2)3/h7H,2,4H2,1,3H3
InChIKeyKSTULMTXCLPKPO-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.41
Rot. Bonds3

About 1-cyanopropyl 2-methylprop-2-enoate

1-cyanopropyl 2-methylprop-2-enoate (PubChem CID 22596498) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-cyanopropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-cyanopropyl 2-methylprop-2-enoate
PubChem CID22596498
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-cyanopropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C#N)CC
InChIInChI=1S/C8H11NO2/c1-4-7(5-9)11-8(10)6(2)3/h7H,2,4H2,1,3H3
InChIKeyKSTULMTXCLPKPO-UHFFFAOYSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate
CID 151832638
[cyano(methoxy)methyl] 2-methylprop-2-enoate
CID 139981516
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
1-thiocyanatobutyl 2-methylprop-2-enoate
CID 143220371
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
propan-2-yl 2-methylprop-2-enoate
CID 146421311
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 2-methylprop-2-enoate?
The IUPAC name of 1-cyanopropyl 2-methylprop-2-enoate (CID 22596498) is 1-cyanopropyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-cyanopropyl 2-methylprop-2-enoate?
The canonical SMILES for 1-cyanopropyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C#N)CC.
What is the InChIKey of 1-cyanopropyl 2-methylprop-2-enoate?
The InChIKey is KSTULMTXCLPKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-7(5-9)11-8(10)6(2)3/h7H,2,4H2,1,3H3.
What are the key properties of 1-cyanopropyl 2-methylprop-2-enoate?
1-cyanopropyl 2-methylprop-2-enoate has a molecular weight of 153.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl 2-methylprop-2-enoate is sourced from PubChem (CID 22596498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).