methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate

C12H16ClNO4 — CID 107197921

IUPACmethyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
SMILESCOCC(C)Oc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-7(6-16-2)18-11-9(12(15)17-3)4-8(14)5-10(11)13/h4-5,7H,6,14H2,1-3H3
InChIKeyMYHQWFXBSOYGLA-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.12
Rot. Bonds5

About methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate

methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate (PubChem CID 107197921) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
PubChem CID107197921
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
SMILESCOCC(C)Oc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C12H16ClNO4/c1-7(6-16-2)18-11-9(12(15)17-3)4-8(14)5-10(11)13/h4-5,7H,6,14H2,1-3H3
InChIKeyMYHQWFXBSOYGLA-UHFFFAOYSA-N
XLogP2.12
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
5-amino-2-butan-2-yloxy-3-chlorobenzamide
CID 107197693
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296
5-amino-3-chloro-2-pentan-2-yloxybenzamide
CID 107198235
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate
CID 106203449
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-chloro-2-(2-piperidin-1-ylethoxy)benzoate
CID 107197723
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
5-amino-3-chloro-2-(3-methylbutan-2-yloxy)benzamide
CID 107198027

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate (CID 107197921) is methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate is COCC(C)Oc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate?
The InChIKey is MYHQWFXBSOYGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-7(6-16-2)18-11-9(12(15)17-3)4-8(14)5-10(11)13/h4-5,7H,6,14H2,1-3H3.
What are the key properties of methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate?
methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate has a molecular weight of 273.72 g/mol, XLogP of 2.12, 5 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-(1-methoxypropan-2-yloxy)benzoate is sourced from PubChem (CID 107197921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).