CID 89091922

C9H8BNO — CID 89091922

IUPAC—
SMILES[B]c1cccc(C(O)CC#N)c1
InChIInChI=1S/C9H8BNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,12H,4H2
InChIKeyGYGNEOROBLRDHE-UHFFFAOYSA-N
MW156.98 g/mol
LogP0.43
Rot. Bonds2

About CID 89091922

CID 89091922 (PubChem CID 89091922) has the molecular formula C9H8BNO and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 89091922
PubChem CID89091922
Molecular FormulaC9H8BNO
Molecular Weight156.98 g/mol
Exact Mass157.07
IUPAC Name—
SMILES[B]c1cccc(C(O)CC#N)c1
InChIInChI=1S/C9H8BNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,12H,4H2
InChIKeyGYGNEOROBLRDHE-UHFFFAOYSA-N
XLogP0.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
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3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
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3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile
CID 67130373
3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
CID 174619722
(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile
CID 90406404
3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
CID 79118978
3-(4-bromo-3-fluorophenyl)-3-hydroxypropanenitrile
CID 81441405
3-(3-bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile
CID 90765469
3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile
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3-(3-hydroxyphenyl)butanenitrile
CID 77440133

Frequently Asked Questions

What is the IUPAC name of CID 89091922?
The IUPAC name of CID 89091922 (CID 89091922) is not available.
What is the SMILES notation for CID 89091922?
The canonical SMILES for CID 89091922 is [B]c1cccc(C(O)CC#N)c1.
What is the InChIKey of CID 89091922?
The InChIKey is GYGNEOROBLRDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,12H,4H2.
What are the key properties of CID 89091922?
CID 89091922 has a molecular weight of 156.98 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89091922 is sourced from PubChem (CID 89091922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).