[3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

C18H20N2O5 — CID 67650306

IUPAC[3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)Oc1cccc(NC(=O)CC#N)c1
InChIInChI=1S/C13H12N2O3.C5H8O2/c1-9(2)13(17)18-11-5-3-4-10(8-11)15-12(16)6-7-14;1-4(2)5(6)7-3/h3-5,8H,1,6H2,2H3,(H,15,16);1H2,2-3H3
InChIKeyGFSQBLADKCRLFR-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.76
Rot. Bonds5

About [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

[3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 67650306) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID67650306
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)Oc1cccc(NC(=O)CC#N)c1
InChIInChI=1S/C13H12N2O3.C5H8O2/c1-9(2)13(17)18-11-5-3-4-10(8-11)15-12(16)6-7-14;1-4(2)5(6)7-3/h3-5,8H,1,6H2,2H3,(H,15,16);1H2,2-3H3
InChIKeyGFSQBLADKCRLFR-UHFFFAOYSA-N
XLogP2.76
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 168520883
N-(3-butan-2-yloxyphenyl)-2-cyanoacetamide
CID 62328244
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide
CID 108922675
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
2-cyano-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]acetamide
CID 108922770
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
2-cyano-N-[3-(3-methylphenyl)phenyl]acetamide
CID 168520968
ethyl 2-[3-[(2-cyanoacetyl)amino]phenoxy]pyridine-4-carboxylate
CID 168522708
N-(3-acetylphenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 4846463
2-cyano-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 168522127
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
2-cyano-N-[3-(1,1-difluoroethyl)phenyl]acetamide
CID 126785808

Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (CID 67650306) is [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)Oc1cccc(NC(=O)CC#N)c1.
What is the InChIKey of [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is GFSQBLADKCRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.C5H8O2/c1-9(2)13(17)18-11-5-3-4-10(8-11)15-12(16)6-7-14;1-4(2)5(6)7-3/h3-5,8H,1,6H2,2H3,(H,15,16);1H2,2-3H3.
What are the key properties of [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
[3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 344.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 67650306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).