methyl 2-(2-methylprop-2-enoylamino)benzoate

C12H13NO3 — CID 23293368

IUPACmethyl 2-(2-methylprop-2-enoylamino)benzoate
SMILESC=C(C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C12H13NO3/c1-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16-3/h4-7H,1H2,2-3H3,(H,13,14)
InChIKeyROHZZXOFWKSWBL-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.99
Rot. Bonds3

About methyl 2-(2-methylprop-2-enoylamino)benzoate

methyl 2-(2-methylprop-2-enoylamino)benzoate (PubChem CID 23293368) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-(2-methylprop-2-enoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methylprop-2-enoylamino)benzoate
PubChem CID23293368
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-(2-methylprop-2-enoylamino)benzoate
SMILESC=C(C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C12H13NO3/c1-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16-3/h4-7H,1H2,2-3H3,(H,13,14)
InChIKeyROHZZXOFWKSWBL-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.99
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

methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43623371
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
CID 3607334
methyl 2-[[2-(N-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512391
methyl 2-[[2-(2-hydroxyethylamino)-2-oxoacetyl]amino]benzoate
CID 108512450
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108512458
methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate
CID 108512393

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylprop-2-enoylamino)benzoate?
The IUPAC name of methyl 2-(2-methylprop-2-enoylamino)benzoate (CID 23293368) is methyl 2-(2-methylprop-2-enoylamino)benzoate.
What is the SMILES notation for methyl 2-(2-methylprop-2-enoylamino)benzoate?
The canonical SMILES for methyl 2-(2-methylprop-2-enoylamino)benzoate is C=C(C)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-methylprop-2-enoylamino)benzoate?
The InChIKey is ROHZZXOFWKSWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16-3/h4-7H,1H2,2-3H3,(H,13,14).
What are the key properties of methyl 2-(2-methylprop-2-enoylamino)benzoate?
methyl 2-(2-methylprop-2-enoylamino)benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylprop-2-enoylamino)benzoate is sourced from PubChem (CID 23293368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).