methyl 2-amino-5-ethynyl-4-methylbenzoate

C11H11NO2 — CID 58532876

IUPACmethyl 2-amino-5-ethynyl-4-methylbenzoate
SMILESC#Cc1cc(C(=O)OC)c(N)cc1C
InChIInChI=1S/C11H11NO2/c1-4-8-6-9(11(13)14-3)10(12)5-7(8)2/h1,5-6H,12H2,2-3H3
InChIKeyNNQUMJHNUAGARZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.35
Rot. Bonds1

About methyl 2-amino-5-ethynyl-4-methylbenzoate

methyl 2-amino-5-ethynyl-4-methylbenzoate (PubChem CID 58532876) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-amino-5-ethynyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-ethynyl-4-methylbenzoate
PubChem CID58532876
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-amino-5-ethynyl-4-methylbenzoate
SMILESC#Cc1cc(C(=O)OC)c(N)cc1C
InChIInChI=1S/C11H11NO2/c1-4-8-6-9(11(13)14-3)10(12)5-7(8)2/h1,5-6H,12H2,2-3H3
InChIKeyNNQUMJHNUAGARZ-UHFFFAOYSA-N
XLogP1.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
CID 58264306
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate
CID 159666881
methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
CID 18937057
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate
CID 87312575

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-ethynyl-4-methylbenzoate?
The IUPAC name of methyl 2-amino-5-ethynyl-4-methylbenzoate (CID 58532876) is methyl 2-amino-5-ethynyl-4-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-ethynyl-4-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-ethynyl-4-methylbenzoate is C#Cc1cc(C(=O)OC)c(N)cc1C.
What is the InChIKey of methyl 2-amino-5-ethynyl-4-methylbenzoate?
The InChIKey is NNQUMJHNUAGARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-4-8-6-9(11(13)14-3)10(12)5-7(8)2/h1,5-6H,12H2,2-3H3.
What are the key properties of methyl 2-amino-5-ethynyl-4-methylbenzoate?
methyl 2-amino-5-ethynyl-4-methylbenzoate has a molecular weight of 189.21 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-ethynyl-4-methylbenzoate is sourced from PubChem (CID 58532876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).