benzyl 2-methylprop-2-enoate;prop-2-enamide

C14H17NO3 — CID 174871125

IUPACbenzyl 2-methylprop-2-enoate;prop-2-enamide
SMILESC=C(C)C(=O)OCc1ccccc1.C=CC(N)=O
InChIInChI=1S/C11H12O2.C3H5NO/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-2-3(4)5/h3-7H,1,8H2,2H3;2H,1H2,(H2,4,5)
InChIKeyZCQIEHQSQMYAQU-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.96
Rot. Bonds4

About benzyl 2-methylprop-2-enoate;prop-2-enamide

benzyl 2-methylprop-2-enoate;prop-2-enamide (PubChem CID 174871125) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;prop-2-enamide.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;prop-2-enamide
PubChem CID174871125
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 2-methylprop-2-enoate;prop-2-enamide
SMILESC=C(C)C(=O)OCc1ccccc1.C=CC(N)=O
InChIInChI=1S/C11H12O2.C3H5NO/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-2-3(4)5/h3-7H,1,8H2,2H3;2H,1H2,(H2,4,5)
InChIKeyZCQIEHQSQMYAQU-UHFFFAOYSA-N
XLogP1.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;prop-2-enamide?
The IUPAC name of benzyl 2-methylprop-2-enoate;prop-2-enamide (CID 174871125) is benzyl 2-methylprop-2-enoate;prop-2-enamide.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;prop-2-enamide?
The canonical SMILES for benzyl 2-methylprop-2-enoate;prop-2-enamide is C=C(C)C(=O)OCc1ccccc1.C=CC(N)=O.
What is the InChIKey of benzyl 2-methylprop-2-enoate;prop-2-enamide?
The InChIKey is ZCQIEHQSQMYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C3H5NO/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-2-3(4)5/h3-7H,1,8H2,2H3;2H,1H2,(H2,4,5).
What are the key properties of benzyl 2-methylprop-2-enoate;prop-2-enamide?
benzyl 2-methylprop-2-enoate;prop-2-enamide has a molecular weight of 247.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;prop-2-enamide is sourced from PubChem (CID 174871125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).