potassium 4-cyclopropylbenzonitrile

C10H8KN — CID 176634269

IUPACpotassium 4-cyclopropylbenzonitrile
SMILESN#Cc1ccc([C@@H]2[CH-]C2)cc1.[K+]
InChIInChI=1S/C10H8N.K/c11-7-8-1-3-9(4-2-8)10-5-6-10;/h1-5,10H,6H2;/q-1;+1/t10-;/m1./s1
InChIKeyDMGULDNBMHGDRQ-HNCPQSOCSA-N
MW181.28 g/mol
LogP-0.75
Rot. Bonds1

About potassium 4-cyclopropylbenzonitrile

potassium 4-cyclopropylbenzonitrile (PubChem CID 176634269) has the molecular formula C10H8KN and a molecular weight of 181.28 g/mol. Its IUPAC name is potassium 4-cyclopropylbenzonitrile.

Molecular Properties

Compound Namepotassium 4-cyclopropylbenzonitrile
PubChem CID176634269
Molecular FormulaC10H8KN
Molecular Weight181.28 g/mol
Exact Mass181.03
IUPAC Namepotassium 4-cyclopropylbenzonitrile
SMILESN#Cc1ccc([C@@H]2[CH-]C2)cc1.[K+]
InChIInChI=1S/C10H8N.K/c11-7-8-1-3-9(4-2-8)10-5-6-10;/h1-5,10H,6H2;/q-1;+1/t10-;/m1./s1
InChIKeyDMGULDNBMHGDRQ-HNCPQSOCSA-N
XLogP-0.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-hydroxybenzonitrile
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4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile
CID 102059489
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
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4-(2-aminocyclopentyl)benzonitrile
CID 69112684
4-(1-phenylpiperazin-2-yl)benzonitrile
CID 54309593
4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride
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Frequently Asked Questions

What is the IUPAC name of potassium 4-cyclopropylbenzonitrile?
The IUPAC name of potassium 4-cyclopropylbenzonitrile (CID 176634269) is potassium 4-cyclopropylbenzonitrile.
What is the SMILES notation for potassium 4-cyclopropylbenzonitrile?
The canonical SMILES for potassium 4-cyclopropylbenzonitrile is N#Cc1ccc([C@@H]2[CH-]C2)cc1.[K+].
What is the InChIKey of potassium 4-cyclopropylbenzonitrile?
The InChIKey is DMGULDNBMHGDRQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H8N.K/c11-7-8-1-3-9(4-2-8)10-5-6-10;/h1-5,10H,6H2;/q-1;+1/t10-;/m1./s1.
What are the key properties of potassium 4-cyclopropylbenzonitrile?
potassium 4-cyclopropylbenzonitrile has a molecular weight of 181.28 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-cyclopropylbenzonitrile is sourced from PubChem (CID 176634269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).