N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide

C13H18BNO3 — CID 2774007

IUPACN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
SMILESCC1(C)OB(c2ccc(NC=O)cc2)OC1(C)C
InChIInChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-9H,1-4H3,(H,15,16)
InChIKeyCDYFHMUSLGPPMI-UHFFFAOYSA-N
MW247.10 g/mol
LogP1.55
Rot. Bonds3

About N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide

N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide (PubChem CID 2774007) has the molecular formula C13H18BNO3 and a molecular weight of 247.10 g/mol. Its IUPAC name is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
PubChem CID2774007
Molecular FormulaC13H18BNO3
Molecular Weight247.10 g/mol
Exact Mass247.14
IUPAC NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
SMILESCC1(C)OB(c2ccc(NC=O)cc2)OC1(C)C
InChIInChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-9H,1-4H3,(H,15,16)
InChIKeyCDYFHMUSLGPPMI-UHFFFAOYSA-N
XLogP1.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
The IUPAC name of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide (CID 2774007) is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide.
What is the SMILES notation for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
The canonical SMILES for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide is CC1(C)OB(c2ccc(NC=O)cc2)OC1(C)C.
What is the InChIKey of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
The InChIKey is CDYFHMUSLGPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-9H,1-4H3,(H,15,16).
What are the key properties of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide has a molecular weight of 247.10 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide is sourced from PubChem (CID 2774007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).