4-(1-methylphospholan-1-ium-1-yl)butanenitrile

C9H17NP+ — CID 129034715

IUPAC4-(1-methylphospholan-1-ium-1-yl)butanenitrile
SMILESC[P+]1(CCCC#N)CCCC1
InChIInChI=1S/C9H17NP/c1-11(7-3-2-6-10)8-4-5-9-11/h2-5,7-9H2,1H3/q+1
InChIKeyCXIZSHNHAXRACH-UHFFFAOYSA-N
MW170.22 g/mol
LogP2.73
Rot. Bonds3

About 4-(1-methylphospholan-1-ium-1-yl)butanenitrile

4-(1-methylphospholan-1-ium-1-yl)butanenitrile (PubChem CID 129034715) has the molecular formula C9H17NP+ and a molecular weight of 170.22 g/mol. Its IUPAC name is 4-(1-methylphospholan-1-ium-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(1-methylphospholan-1-ium-1-yl)butanenitrile
PubChem CID129034715
Molecular FormulaC9H17NP+
Molecular Weight170.22 g/mol
Exact Mass170.11
IUPAC Name4-(1-methylphospholan-1-ium-1-yl)butanenitrile
SMILESC[P+]1(CCCC#N)CCCC1
InChIInChI=1S/C9H17NP/c1-11(7-3-2-6-10)8-4-5-9-11/h2-5,7-9H2,1H3/q+1
InChIKeyCXIZSHNHAXRACH-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372113
4-[methyl-(2-methylcyclohexyl)amino]butanenitrile
CID 60967457
(E)-6-(3-oxocyclohexyl)hex-5-enenitrile
CID 11084685
4-[(3-methylcyclohexyl)amino]butanenitrile
CID 43317904
henicosanedinitrile
CID 87345062
4-[[(1R)-1-cyclopentylethyl]amino]butanenitrile
CID 81388332
4-[cyclopentylmethyl(methyl)amino]butanenitrile
CID 62060389
4-(7-bicyclo[2.2.1]heptanyl)butanenitrile
CID 21392670
ethane;5-hydroxypentanenitrile
CID 144859936
4-(3,4-dimethylcyclohexyl)oxybutanenitrile
CID 64744374
5-(cyclopentylmethylsulfinyl)pentanenitrile
CID 64698774
N-(3-cyanopropyl)-4-methylpiperidine-1-carboxamide
CID 79160318

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylphospholan-1-ium-1-yl)butanenitrile?
The IUPAC name of 4-(1-methylphospholan-1-ium-1-yl)butanenitrile (CID 129034715) is 4-(1-methylphospholan-1-ium-1-yl)butanenitrile.
What is the SMILES notation for 4-(1-methylphospholan-1-ium-1-yl)butanenitrile?
The canonical SMILES for 4-(1-methylphospholan-1-ium-1-yl)butanenitrile is C[P+]1(CCCC#N)CCCC1.
What is the InChIKey of 4-(1-methylphospholan-1-ium-1-yl)butanenitrile?
The InChIKey is CXIZSHNHAXRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NP/c1-11(7-3-2-6-10)8-4-5-9-11/h2-5,7-9H2,1H3/q+1.
What are the key properties of 4-(1-methylphospholan-1-ium-1-yl)butanenitrile?
4-(1-methylphospholan-1-ium-1-yl)butanenitrile has a molecular weight of 170.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylphospholan-1-ium-1-yl)butanenitrile is sourced from PubChem (CID 129034715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).