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

C15H11ClN2O3 — CID 107197335

IUPACmethyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccccc1C#N
InChIInChI=1S/C15H11ClN2O3/c1-20-15(19)11-6-10(18)7-12(16)14(11)21-13-5-3-2-4-9(13)8-17/h2-7H,18H2,1H3
InChIKeyBCJQNCWFHCOZIL-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.37
Rot. Bonds3

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

methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate (PubChem CID 107197335) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
PubChem CID107197335
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Namemethyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccccc1C#N
InChIInChI=1S/C15H11ClN2O3/c1-20-15(19)11-6-10(18)7-12(16)14(11)21-13-5-3-2-4-9(13)8-17/h2-7H,18H2,1H3
InChIKeyBCJQNCWFHCOZIL-UHFFFAOYSA-N
XLogP3.37
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.37
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

methyl 5-amino-3-chloro-2-pyridin-3-yloxybenzoate
CID 107197176
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
5-amino-3-chloro-2-(2-chlorophenoxy)benzamide
CID 107197235
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
CID 107197879
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
CID 107193190
methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
CID 159342041
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 3-cyano-4-fluoronaphthalene-1-carboxylate
CID 11806440
methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate (CID 107197335) is methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate is COC(=O)c1cc(N)cc(Cl)c1Oc1ccccc1C#N.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate?
The InChIKey is BCJQNCWFHCOZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-20-15(19)11-6-10(18)7-12(16)14(11)21-13-5-3-2-4-9(13)8-17/h2-7H,18H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate?
methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate has a molecular weight of 302.72 g/mol, XLogP of 3.37, 3 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-cyanophenoxy)benzoate is sourced from PubChem (CID 107197335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).