2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol

C16H20N2O2Sn — CID 16683143

IUPAC2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol
SMILESC[Sn]1(C)Oc2ccccc2NCCN1c1ccccc1O
InChIInChI=1S/C14H15N2O2.2CH3.Sn/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18;;;/h1-8,15,17-18H,9-10H2;2*1H3;/q-1;;;+2/p-1
InChIKeyUBIWRTQRJOFZGQ-UHFFFAOYSA-M
MW391.06 g/mol
LogP3.40
Rot. Bonds1

About 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol

2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol (PubChem CID 16683143) has the molecular formula C16H20N2O2Sn and a molecular weight of 391.06 g/mol. Its IUPAC name is 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol.

Molecular Properties

Compound Name2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol
PubChem CID16683143
Molecular FormulaC16H20N2O2Sn
Molecular Weight391.06 g/mol
Exact Mass392.05
IUPAC Name2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol
SMILESC[Sn]1(C)Oc2ccccc2NCCN1c1ccccc1O
InChIInChI=1S/C14H15N2O2.2CH3.Sn/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18;;;/h1-8,15,17-18H,9-10H2;2*1H3;/q-1;;;+2/p-1
InChIKeyUBIWRTQRJOFZGQ-UHFFFAOYSA-M
XLogP3.40
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
The IUPAC name of 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol (CID 16683143) is 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol.
What is the SMILES notation for 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
The canonical SMILES for 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol is C[Sn]1(C)Oc2ccccc2NCCN1c1ccccc1O.
What is the InChIKey of 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
The InChIKey is UBIWRTQRJOFZGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N2O2.2CH3.Sn/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18;;;/h1-8,15,17-18H,9-10H2;2*1H3;/q-1;;;+2/p-1.
What are the key properties of 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol has a molecular weight of 391.06 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol is sourced from PubChem (CID 16683143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).