2-(3-cyano-4-pyridinyl)propylboronic acid

C9H11BN2O2 — CID 143564527

IUPAC2-(3-cyano-4-pyridinyl)propylboronic acid
SMILESCC(CB(O)O)c1ccncc1C#N
InChIInChI=1S/C9H11BN2O2/c1-7(4-10(13)14)9-2-3-12-6-8(9)5-11/h2-3,6-7,13-14H,4H2,1H3
InChIKeyBZXSCLKUZPPUDO-UHFFFAOYSA-N
MW190.01 g/mol
LogP0.53
Rot. Bonds3

About 2-(3-cyano-4-pyridinyl)propylboronic acid

2-(3-cyano-4-pyridinyl)propylboronic acid (PubChem CID 143564527) has the molecular formula C9H11BN2O2 and a molecular weight of 190.01 g/mol. Its IUPAC name is 2-(3-cyano-4-pyridinyl)propylboronic acid.

Molecular Properties

Compound Name2-(3-cyano-4-pyridinyl)propylboronic acid
PubChem CID143564527
Molecular FormulaC9H11BN2O2
Molecular Weight190.01 g/mol
Exact Mass190.09
IUPAC Name2-(3-cyano-4-pyridinyl)propylboronic acid
SMILESCC(CB(O)O)c1ccncc1C#N
InChIInChI=1S/C9H11BN2O2/c1-7(4-10(13)14)9-2-3-12-6-8(9)5-11/h2-3,6-7,13-14H,4H2,1H3
InChIKeyBZXSCLKUZPPUDO-UHFFFAOYSA-N
XLogP0.53
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.01
LogP ≤ 50.53
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

4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 91089599
4-[(1R)-1-aminobutyl]pyridine-3-carbonitrile
CID 55262869
4-[ethyl(hydroxy)amino]pyridine-3-carbonitrile
CID 90803021
butane;ethane;4-methylpyridine-3-carbonitrile
CID 171848081
4-[4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile
CID 53236850
4-ethoxypyridine-3-carbonitrile;formic acid
CID 175946490
4-bromopyridine-3-carbonitrile
CID 22329522
3-propan-2-yloxypyridine-4-carbonitrile
CID 91623739
4-(1-methoxypropan-2-ylamino)pyridine-3-carbonitrile
CID 130810747
3-(3-hydroxybutan-2-ylamino)pyridine-4-carbonitrile
CID 130963996
2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
CID 131036257
3-butan-2-yloxypyridine-4-carbonitrile
CID 19432811

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-pyridinyl)propylboronic acid?
The IUPAC name of 2-(3-cyano-4-pyridinyl)propylboronic acid (CID 143564527) is 2-(3-cyano-4-pyridinyl)propylboronic acid.
What is the SMILES notation for 2-(3-cyano-4-pyridinyl)propylboronic acid?
The canonical SMILES for 2-(3-cyano-4-pyridinyl)propylboronic acid is CC(CB(O)O)c1ccncc1C#N.
What is the InChIKey of 2-(3-cyano-4-pyridinyl)propylboronic acid?
The InChIKey is BZXSCLKUZPPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN2O2/c1-7(4-10(13)14)9-2-3-12-6-8(9)5-11/h2-3,6-7,13-14H,4H2,1H3.
What are the key properties of 2-(3-cyano-4-pyridinyl)propylboronic acid?
2-(3-cyano-4-pyridinyl)propylboronic acid has a molecular weight of 190.01 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-pyridinyl)propylboronic acid is sourced from PubChem (CID 143564527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).