methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate

C13H15NO3 — CID 58542024

IUPACmethyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)/C=C/N(C)C
InChIInChI=1S/C13H15NO3/c1-14(2)9-8-12(15)10-6-4-5-7-11(10)13(16)17-3/h4-9H,1-3H3/b9-8+
InChIKeyIGWJVFMCEBCUJK-CMDGGOBGSA-N
MW233.27 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate

methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate (PubChem CID 58542024) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
PubChem CID58542024
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)/C=C/N(C)C
InChIInChI=1S/C13H15NO3/c1-14(2)9-8-12(15)10-6-4-5-7-11(10)13(16)17-3/h4-9H,1-3H3/b9-8+
InChIKeyIGWJVFMCEBCUJK-CMDGGOBGSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-but-2-enoyl]benzoate;vanadium
CID 154678297
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate
CID 88954405
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
CID 174577075
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate (CID 58542024) is methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate is COC(=O)c1ccccc1C(=O)/C=C/N(C)C.
What is the InChIKey of methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate?
The InChIKey is IGWJVFMCEBCUJK-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14(2)9-8-12(15)10-6-4-5-7-11(10)13(16)17-3/h4-9H,1-3H3/b9-8+.
What are the key properties of methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate?
methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate has a molecular weight of 233.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate is sourced from PubChem (CID 58542024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).