methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate

C12H12FNO3 — CID 167908353

IUPACmethyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate
SMILESC=C(F)C(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C12H12FNO3/c1-7-4-5-10(14-11(15)8(2)13)9(6-7)12(16)17-3/h4-6H,2H2,1,3H3,(H,14,15)
InChIKeyXONMGQCSEVQUEN-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.20
Rot. Bonds3

About methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate

methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate (PubChem CID 167908353) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate
PubChem CID167908353
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate
SMILESC=C(F)C(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C12H12FNO3/c1-7-4-5-10(14-11(15)8(2)13)9(6-7)12(16)17-3/h4-6H,2H2,1,3H3,(H,14,15)
InChIKeyXONMGQCSEVQUEN-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.20
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 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
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
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664
methyl 5-methyl-2-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 112729549
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 5-methyl-2-[(5-methylfuran-3-carbonyl)amino]benzoate
CID 114822092

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate?
The IUPAC name of methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate (CID 167908353) is methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate?
The canonical SMILES for methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate is C=C(F)C(=O)Nc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate?
The InChIKey is XONMGQCSEVQUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-7-4-5-10(14-11(15)8(2)13)9(6-7)12(16)17-3/h4-6H,2H2,1,3H3,(H,14,15).
What are the key properties of methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate?
methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate has a molecular weight of 237.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate is sourced from PubChem (CID 167908353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).