CID 157150366

C8H7BNO3 — CID 157150366

IUPAC—
SMILESCOc1ccc(O[B]O)c(C#N)c1
InChIInChI=1S/C8H7BNO3/c1-12-7-2-3-8(13-9-11)6(4-7)5-10/h2-4,11H,1H3
InChIKeyMBDYPTSLFZMNAS-UHFFFAOYSA-N
MW175.96 g/mol
LogP0.47
Rot. Bonds3

About CID 157150366

CID 157150366 (PubChem CID 157150366) has the molecular formula C8H7BNO3 and a molecular weight of 175.96 g/mol.

Molecular Properties

Compound NameCID 157150366
PubChem CID157150366
Molecular FormulaC8H7BNO3
Molecular Weight175.96 g/mol
Exact Mass176.05
IUPAC Name—
SMILESCOc1ccc(O[B]O)c(C#N)c1
InChIInChI=1S/C8H7BNO3/c1-12-7-2-3-8(13-9-11)6(4-7)5-10/h2-4,11H,1H3
InChIKeyMBDYPTSLFZMNAS-UHFFFAOYSA-N
XLogP0.47
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.96
LogP ≤ 50.47
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

2-ethynyl-5-methoxybenzonitrile
CID 166529929
CID 90335721
CID 90335721
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169
O-(2-cyano-4-methoxyphenyl) ethylsulfanylmethanethioate
CID 121006249
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile
CID 54315342
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
4-amino-7-methoxynaphthalene-1-carbonitrile
CID 131535319
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
2-methoxy-5-(4-methoxyphenyl)sulfanylbenzonitrile
CID 91876567
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271

Frequently Asked Questions

What is the IUPAC name of CID 157150366?
The IUPAC name of CID 157150366 (CID 157150366) is not available.
What is the SMILES notation for CID 157150366?
The canonical SMILES for CID 157150366 is COc1ccc(O[B]O)c(C#N)c1.
What is the InChIKey of CID 157150366?
The InChIKey is MBDYPTSLFZMNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BNO3/c1-12-7-2-3-8(13-9-11)6(4-7)5-10/h2-4,11H,1H3.
What are the key properties of CID 157150366?
CID 157150366 has a molecular weight of 175.96 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157150366 is sourced from PubChem (CID 157150366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).