methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate

C11H10ClNO2 — CID 90219871

IUPACmethyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate
SMILESC#Cc1c(C)c(C(=O)OC)cc(Cl)c1N
InChIInChI=1S/C11H10ClNO2/c1-4-7-6(2)8(11(14)15-3)5-9(12)10(7)13/h1,5H,13H2,2-3H3
InChIKeyMTLILBGYYODWNA-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.00
Rot. Bonds1

About methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate

methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate (PubChem CID 90219871) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate
PubChem CID90219871
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate
SMILESC#Cc1c(C)c(C(=O)OC)cc(Cl)c1N
InChIInChI=1S/C11H10ClNO2/c1-4-7-6(2)8(11(14)15-3)5-9(12)10(7)13/h1,5H,13H2,2-3H3
InChIKeyMTLILBGYYODWNA-UHFFFAOYSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.00
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-chloro-5-ethynylbenzoate
CID 86595910
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
CID 156797704
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate?
The IUPAC name of methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate (CID 90219871) is methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate.
What is the SMILES notation for methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate?
The canonical SMILES for methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate is C#Cc1c(C)c(C(=O)OC)cc(Cl)c1N.
What is the InChIKey of methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate?
The InChIKey is MTLILBGYYODWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-4-7-6(2)8(11(14)15-3)5-9(12)10(7)13/h1,5H,13H2,2-3H3.
What are the key properties of methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate?
methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate has a molecular weight of 223.66 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate is sourced from PubChem (CID 90219871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).