cyano 2-methylbut-2-enoate

C6H7NO2 — CID 154195789

IUPACcyano 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC#N
InChIInChI=1S/C6H7NO2/c1-3-5(2)6(8)9-4-7/h3H,1-2H3
InChIKeySOKCQEGUQQOWDM-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.98
Rot. Bonds1

About cyano 2-methylbut-2-enoate

cyano 2-methylbut-2-enoate (PubChem CID 154195789) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is cyano 2-methylbut-2-enoate.

Molecular Properties

Compound Namecyano 2-methylbut-2-enoate
PubChem CID154195789
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Namecyano 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC#N
InChIInChI=1S/C6H7NO2/c1-3-5(2)6(8)9-4-7/h3H,1-2H3
InChIKeySOKCQEGUQQOWDM-UHFFFAOYSA-N
XLogP0.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano (2E)-2-methylhexa-2,5-dienoate
CID 87743267
(cyanoamino) 2-methylbut-2-enoate
CID 57277812
cyano 2-ethylbut-2-enoate
CID 174853134
dicyano (E)-2,3-diethylbut-2-enedioate
CID 74764625
dimethylsilyl 2-methylbut-2-enoate
CID 123251992
[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate
CID 140987479
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
cyano hydroxy carbonate
CID 87497804
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
chloromethane;dimethylamino (E)-2-methylbut-2-enoate
CID 88606182

Frequently Asked Questions

What is the IUPAC name of cyano 2-methylbut-2-enoate?
The IUPAC name of cyano 2-methylbut-2-enoate (CID 154195789) is cyano 2-methylbut-2-enoate.
What is the SMILES notation for cyano 2-methylbut-2-enoate?
The canonical SMILES for cyano 2-methylbut-2-enoate is CC=C(C)C(=O)OC#N.
What is the InChIKey of cyano 2-methylbut-2-enoate?
The InChIKey is SOKCQEGUQQOWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-3-5(2)6(8)9-4-7/h3H,1-2H3.
What are the key properties of cyano 2-methylbut-2-enoate?
cyano 2-methylbut-2-enoate has a molecular weight of 125.13 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-methylbut-2-enoate is sourced from PubChem (CID 154195789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).