CID 90215939

C12H17BNO3Si — CID 90215939

IUPAC—
SMILESC[Si](Oc1ccc(B(O)O)cc1C#N)C(C)(C)C
InChIInChI=1S/C12H17BNO3Si/c1-12(2,3)18(4)17-11-6-5-10(13(15)16)7-9(11)8-14/h5-7,15-16H,1-4H3
InChIKeyIMGZZFVQYWDFDV-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.04
Rot. Bonds3

About CID 90215939

CID 90215939 (PubChem CID 90215939) has the molecular formula C12H17BNO3Si and a molecular weight of 262.17 g/mol.

Molecular Properties

Compound NameCID 90215939
PubChem CID90215939
Molecular FormulaC12H17BNO3Si
Molecular Weight262.17 g/mol
Exact Mass262.11
IUPAC Name—
SMILESC[Si](Oc1ccc(B(O)O)cc1C#N)C(C)(C)C
InChIInChI=1S/C12H17BNO3Si/c1-12(2,3)18(4)17-11-6-5-10(13(15)16)7-9(11)8-14/h5-7,15-16H,1-4H3
InChIKeyIMGZZFVQYWDFDV-UHFFFAOYSA-N
XLogP1.04
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
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(3,4,5-tricyanophenyl)boronic acid
CID 130141628
[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid
CID 68785723
(3-cyano-4,5-dimethylphenyl)boronic acid
CID 167728304
(5-cyanonaphthalen-2-yl)boronic acid
CID 133057282
[4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid
CID 86723224
[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid
CID 75485830
(3-methyl-4-propan-2-yloxyphenyl)boronic acid
CID 23005368
5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 107928120
5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 114891006
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194

Frequently Asked Questions

What is the IUPAC name of CID 90215939?
The IUPAC name of CID 90215939 (CID 90215939) is not available.
What is the SMILES notation for CID 90215939?
The canonical SMILES for CID 90215939 is C[Si](Oc1ccc(B(O)O)cc1C#N)C(C)(C)C.
What is the InChIKey of CID 90215939?
The InChIKey is IMGZZFVQYWDFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BNO3Si/c1-12(2,3)18(4)17-11-6-5-10(13(15)16)7-9(11)8-14/h5-7,15-16H,1-4H3.
What are the key properties of CID 90215939?
CID 90215939 has a molecular weight of 262.17 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90215939 is sourced from PubChem (CID 90215939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).