methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate

C10H9ClN2O2 — CID 171023680

IUPACmethyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate
SMILESCOC(=O)Cc1cc(N)cc(C#N)c1Cl
InChIInChI=1S/C10H9ClN2O2/c1-15-9(14)4-6-2-8(13)3-7(5-12)10(6)11/h2-3H,4,13H2,1H3
InChIKeyQTNFTSGSHMMJOH-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.51
Rot. Bonds2

About methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate

methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate (PubChem CID 171023680) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate
PubChem CID171023680
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Namemethyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate
SMILESCOC(=O)Cc1cc(N)cc(C#N)c1Cl
InChIInChI=1S/C10H9ClN2O2/c1-15-9(14)4-6-2-8(13)3-7(5-12)10(6)11/h2-3H,4,13H2,1H3
InChIKeyQTNFTSGSHMMJOH-UHFFFAOYSA-N
XLogP1.51
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-3-(cyanomethyl)benzonitrile
CID 171021314
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate?
The IUPAC name of methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate (CID 171023680) is methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate.
What is the SMILES notation for methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate?
The canonical SMILES for methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate is COC(=O)Cc1cc(N)cc(C#N)c1Cl.
What is the InChIKey of methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate?
The InChIKey is QTNFTSGSHMMJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-15-9(14)4-6-2-8(13)3-7(5-12)10(6)11/h2-3H,4,13H2,1H3.
What are the key properties of methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate?
methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate has a molecular weight of 224.65 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate is sourced from PubChem (CID 171023680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).