4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile

C11H11BFNO3 — CID 87708033

IUPAC4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(B2CCCOO2)c1F
InChIInChI=1S/C11H11BFNO3/c1-15-11-8(7-14)3-4-9(10(11)13)12-5-2-6-16-17-12/h3-4H,2,5-6H2,1H3
InChIKeyMBZGHJZYVXZECS-UHFFFAOYSA-N
MW235.02 g/mol
LogP1.26
Rot. Bonds2

About 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile

4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile (PubChem CID 87708033) has the molecular formula C11H11BFNO3 and a molecular weight of 235.02 g/mol. Its IUPAC name is 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile
PubChem CID87708033
Molecular FormulaC11H11BFNO3
Molecular Weight235.02 g/mol
Exact Mass235.08
IUPAC Name4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(B2CCCOO2)c1F
InChIInChI=1S/C11H11BFNO3/c1-15-11-8(7-14)3-4-9(10(11)13)12-5-2-6-16-17-12/h3-4H,2,5-6H2,1H3
InChIKeyMBZGHJZYVXZECS-UHFFFAOYSA-N
XLogP1.26
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.02
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile (CID 87708033) is 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile is COc1c(C#N)ccc(B2CCCOO2)c1F.
What is the InChIKey of 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile?
The InChIKey is MBZGHJZYVXZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BFNO3/c1-15-11-8(7-14)3-4-9(10(11)13)12-5-2-6-16-17-12/h3-4H,2,5-6H2,1H3.
What are the key properties of 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile?
4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile has a molecular weight of 235.02 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioxaborinan-3-yl)-3-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 87708033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).