methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate

C12H16ClNO4 — CID 107197296

IUPACmethyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-3-17-4-5-18-11-9(12(15)16-2)6-8(14)7-10(11)13/h6-7H,3-5,14H2,1-2H3
InChIKeyAAKJXMMKJXGMSS-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.12
Rot. Bonds6

About methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate

methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate (PubChem CID 107197296) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
PubChem CID107197296
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-3-17-4-5-18-11-9(12(15)16-2)6-8(14)7-10(11)13/h6-7H,3-5,14H2,1-2H3
InChIKeyAAKJXMMKJXGMSS-UHFFFAOYSA-N
XLogP2.12
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
5-amino-3-chloro-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 107198154
methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate
CID 106203449
methyl 5-amino-3-chloro-2-(2-piperidin-1-ylethoxy)benzoate
CID 107197723
methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
ethyl 5-amino-3-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 107198297
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
CID 107197581
methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate (CID 107197296) is methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate is CCOCCOc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate?
The InChIKey is AAKJXMMKJXGMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-3-17-4-5-18-11-9(12(15)16-2)6-8(14)7-10(11)13/h6-7H,3-5,14H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate?
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate has a molecular weight of 273.72 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate is sourced from PubChem (CID 107197296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).