CID 90335721

C11H13BNO3 — CID 90335721

IUPAC—
SMILESCC(C)COc1ccc(O[B]O)cc1C#N
InChIInChI=1S/C11H13BNO3/c1-8(2)7-15-11-4-3-10(16-12-14)5-9(11)6-13/h3-5,8,14H,7H2,1-2H3
InChIKeyZXBLBBXWRIXJLE-UHFFFAOYSA-N
MW218.04 g/mol
LogP1.50
Rot. Bonds5

About CID 90335721

CID 90335721 (PubChem CID 90335721) has the molecular formula C11H13BNO3 and a molecular weight of 218.04 g/mol.

Molecular Properties

Compound NameCID 90335721
PubChem CID90335721
Molecular FormulaC11H13BNO3
Molecular Weight218.04 g/mol
Exact Mass218.10
IUPAC Name—
SMILESCC(C)COc1ccc(O[B]O)cc1C#N
InChIInChI=1S/C11H13BNO3/c1-8(2)7-15-11-4-3-10(16-12-14)5-9(11)6-13/h3-5,8,14H,7H2,1-2H3
InChIKeyZXBLBBXWRIXJLE-UHFFFAOYSA-N
XLogP1.50
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 51.50
H-Bond Donors ≤ 51
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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4-methyl-2-(2-methylpropoxy)benzonitrile
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4-amino-2-(2-methylpropoxy)benzonitrile
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2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
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N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
6-[4-(2-methylpropoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 82517764
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-2,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 123845473
4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
CID 106447586
3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane
CID 69438481
5-methoxy-2-(2-oxopropoxy)benzonitrile
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4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972

Frequently Asked Questions

What is the IUPAC name of CID 90335721?
The IUPAC name of CID 90335721 (CID 90335721) is not available.
What is the SMILES notation for CID 90335721?
The canonical SMILES for CID 90335721 is CC(C)COc1ccc(O[B]O)cc1C#N.
What is the InChIKey of CID 90335721?
The InChIKey is ZXBLBBXWRIXJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BNO3/c1-8(2)7-15-11-4-3-10(16-12-14)5-9(11)6-13/h3-5,8,14H,7H2,1-2H3.
What are the key properties of CID 90335721?
CID 90335721 has a molecular weight of 218.04 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90335721 is sourced from PubChem (CID 90335721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).