methyl 5-methyl-2-(prop-2-enoylamino)benzoate

C12H13NO3 — CID 43623759

IUPACmethyl 5-methyl-2-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C12H13NO3/c1-4-11(14)13-10-6-5-8(2)7-9(10)12(15)16-3/h4-7H,1H2,2-3H3,(H,13,14)
InChIKeyMXPMANPYLUUXOC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.91
Rot. Bonds3

About methyl 5-methyl-2-(prop-2-enoylamino)benzoate

methyl 5-methyl-2-(prop-2-enoylamino)benzoate (PubChem CID 43623759) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 5-methyl-2-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(prop-2-enoylamino)benzoate
PubChem CID43623759
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 5-methyl-2-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C12H13NO3/c1-4-11(14)13-10-6-5-8(2)7-9(10)12(15)16-3/h4-7H,1H2,2-3H3,(H,13,14)
InChIKeyMXPMANPYLUUXOC-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-methyl-2-(prop-2-enoylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate
CID 167845449
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate
CID 167908353
CID 177364720
CID 177364720
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
CID 64767203
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
methyl 2-[(5-hydroxypyridine-3-carbonyl)amino]-5-methylbenzoate
CID 63849862
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(prop-2-enoylamino)benzoate?
The IUPAC name of methyl 5-methyl-2-(prop-2-enoylamino)benzoate (CID 43623759) is methyl 5-methyl-2-(prop-2-enoylamino)benzoate.
What is the SMILES notation for methyl 5-methyl-2-(prop-2-enoylamino)benzoate?
The canonical SMILES for methyl 5-methyl-2-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 5-methyl-2-(prop-2-enoylamino)benzoate?
The InChIKey is MXPMANPYLUUXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-11(14)13-10-6-5-8(2)7-9(10)12(15)16-3/h4-7H,1H2,2-3H3,(H,13,14).
What are the key properties of methyl 5-methyl-2-(prop-2-enoylamino)benzoate?
methyl 5-methyl-2-(prop-2-enoylamino)benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 43623759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).