methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate

C14H14BN3O2 — CID 156711640

IUPACmethyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCB(C#N)CC2)cc1C#N
InChIInChI=1S/C14H14BN3O2/c1-20-14(19)13-3-2-12(8-11(13)9-16)18-6-4-15(10-17)5-7-18/h2-3,8H,4-7H2,1H3
InChIKeyIVDNWDDDJGQWTG-UHFFFAOYSA-N
MW267.10 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate

methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate (PubChem CID 156711640) has the molecular formula C14H14BN3O2 and a molecular weight of 267.10 g/mol. Its IUPAC name is methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate
PubChem CID156711640
Molecular FormulaC14H14BN3O2
Molecular Weight267.10 g/mol
Exact Mass267.12
IUPAC Namemethyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCB(C#N)CC2)cc1C#N
InChIInChI=1S/C14H14BN3O2/c1-20-14(19)13-3-2-12(8-11(13)9-16)18-6-4-15(10-17)5-7-18/h2-3,8H,4-7H2,1H3
InChIKeyIVDNWDDDJGQWTG-UHFFFAOYSA-N
XLogP1.72
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.10
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate?
The IUPAC name of methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate (CID 156711640) is methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate.
What is the SMILES notation for methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate?
The canonical SMILES for methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate is COC(=O)c1ccc(N2CCB(C#N)CC2)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate?
The InChIKey is IVDNWDDDJGQWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BN3O2/c1-20-14(19)13-3-2-12(8-11(13)9-16)18-6-4-15(10-17)5-7-18/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate?
methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate has a molecular weight of 267.10 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate is sourced from PubChem (CID 156711640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).