methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate

C12H13NO3 — CID 123522259

IUPACmethyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
SMILESC=C(NC(=O)c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C12H13NO3/c1-8-5-4-6-10(7-8)11(14)13-9(2)12(15)16-3/h4-7H,2H2,1,3H3,(H,13,14)
InChIKeyUKBDORFUWGUBLT-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.41
Rot. Bonds3

About methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate

methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate (PubChem CID 123522259) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
PubChem CID123522259
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
SMILESC=C(NC(=O)c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C12H13NO3/c1-8-5-4-6-10(7-8)11(14)13-9(2)12(15)16-3/h4-7H,2H2,1,3H3,(H,13,14)
InChIKeyUKBDORFUWGUBLT-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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

N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-(ethylcarbamothioyl)-3-methylbenzamide
CID 4947765
3-methyl-N-(2,2,3-trimethylbutanoyl)benzamide
CID 69478861
bis(3-methylphenyl)methanone
CID 17848
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
CID 58283023
CID 58283023
N-cyano-3-methylbenzamide
CID 79195079
3-methyl-N-methylsulfinylbenzamide
CID 122549811
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-methylsulfonylbenzamide
CID 18331681
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate?
The IUPAC name of methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate (CID 123522259) is methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate is C=C(NC(=O)c1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate?
The InChIKey is UKBDORFUWGUBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-5-4-6-10(7-8)11(14)13-9(2)12(15)16-3/h4-7H,2H2,1,3H3,(H,13,14).
What are the key properties of methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate?
methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 123522259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).