methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate

C10H8F2N2O3 — CID 171023609

IUPACmethyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(N)cc(OC(F)F)cc1C#N
InChIInChI=1S/C10H8F2N2O3/c1-16-9(15)8-5(4-13)2-6(3-7(8)14)17-10(11)12/h2-3,10H,14H2,1H3
InChIKeyVMVINQYYYKUJFI-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate

methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate (PubChem CID 171023609) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
PubChem CID171023609
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Namemethyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(N)cc(OC(F)F)cc1C#N
InChIInChI=1S/C10H8F2N2O3/c1-16-9(15)8-5(4-13)2-6(3-7(8)14)17-10(11)12/h2-3,10H,14H2,1H3
InChIKeyVMVINQYYYKUJFI-UHFFFAOYSA-N
XLogP1.53
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.53
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 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
CID 134651625
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
CID 134646728
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183
methyl 3-amino-4-cyano-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549999
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
3-amino-2-cyano-5-(difluoromethoxy)benzoic acid
CID 171022733

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate?
The IUPAC name of methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate (CID 171023609) is methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate is COC(=O)c1c(N)cc(OC(F)F)cc1C#N.
What is the InChIKey of methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate?
The InChIKey is VMVINQYYYKUJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c1-16-9(15)8-5(4-13)2-6(3-7(8)14)17-10(11)12/h2-3,10H,14H2,1H3.
What are the key properties of methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate?
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate has a molecular weight of 242.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate is sourced from PubChem (CID 171023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).