CID 153450220

C9H9BNO4 — CID 153450220

IUPAC—
SMILESCOCOc1c(C#N)cccc1O[B]O
InChIInChI=1S/C9H9BNO4/c1-13-6-14-9-7(5-11)3-2-4-8(9)15-10-12/h2-4,12H,6H2,1H3
InChIKeyBTGVYIAPPTWHFE-UHFFFAOYSA-N
MW205.99 g/mol
LogP0.45
Rot. Bonds5

About CID 153450220

CID 153450220 (PubChem CID 153450220) has the molecular formula C9H9BNO4 and a molecular weight of 205.99 g/mol.

Molecular Properties

Compound NameCID 153450220
PubChem CID153450220
Molecular FormulaC9H9BNO4
Molecular Weight205.99 g/mol
Exact Mass206.06
IUPAC Name—
SMILESCOCOc1c(C#N)cccc1O[B]O
InChIInChI=1S/C9H9BNO4/c1-13-6-14-9-7(5-11)3-2-4-8(9)15-10-12/h2-4,12H,6H2,1H3
InChIKeyBTGVYIAPPTWHFE-UHFFFAOYSA-N
XLogP0.45
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.99
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-ethoxybenzene-1,3-dicarbonitrile
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3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
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2-(methoxymethoxy)-6-methylbenzonitrile
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3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
3-ethoxy-2-prop-2-ynoxybenzonitrile
CID 100585615
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CID 157150366
2-bromo-3-(2-methoxyethoxy)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 153450220?
The IUPAC name of CID 153450220 (CID 153450220) is not available.
What is the SMILES notation for CID 153450220?
The canonical SMILES for CID 153450220 is COCOc1c(C#N)cccc1O[B]O.
What is the InChIKey of CID 153450220?
The InChIKey is BTGVYIAPPTWHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BNO4/c1-13-6-14-9-7(5-11)3-2-4-8(9)15-10-12/h2-4,12H,6H2,1H3.
What are the key properties of CID 153450220?
CID 153450220 has a molecular weight of 205.99 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153450220 is sourced from PubChem (CID 153450220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).