methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C16H20BNO5 — CID 172643994

IUPACmethyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(C#N)c(B2OC(C)(C)C(C)(C)O2)cc1OC
InChIInChI=1S/C16H20BNO5/c1-15(2)16(3,4)23-17(22-15)12-8-13(20-5)11(14(19)21-6)7-10(12)9-18/h7-8H,1-6H3
InChIKeyMAOCNIWEYABULT-UHFFFAOYSA-N
MW317.15 g/mol
LogP1.65
Rot. Bonds3

About methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 172643994) has the molecular formula C16H20BNO5 and a molecular weight of 317.15 g/mol. Its IUPAC name is methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID172643994
Molecular FormulaC16H20BNO5
Molecular Weight317.15 g/mol
Exact Mass317.14
IUPAC Namemethyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(C#N)c(B2OC(C)(C)C(C)(C)O2)cc1OC
InChIInChI=1S/C16H20BNO5/c1-15(2)16(3,4)23-17(22-15)12-8-13(20-5)11(14(19)21-6)7-10(12)9-18/h7-8H,1-6H3
InChIKeyMAOCNIWEYABULT-UHFFFAOYSA-N
XLogP1.65
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

methyl 4-cyano-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645174
methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate
CID 172645175
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
CID 134646962

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 172643994) is methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(C#N)c(B2OC(C)(C)C(C)(C)O2)cc1OC.
What is the InChIKey of methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is MAOCNIWEYABULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO5/c1-15(2)16(3,4)23-17(22-15)12-8-13(20-5)11(14(19)21-6)7-10(12)9-18/h7-8H,1-6H3.
What are the key properties of methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 317.15 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 172643994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).