butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid

C11H22NO3P — CID 70171309

IUPACbutane;(2-cyano-2-cyclopropylpropyl)phosphonic acid
SMILESCC(C#N)(CP(=O)(O)O)C1CC1.CCCC
InChIInChI=1S/C7H12NO3P.C4H10/c1-7(4-8,6-2-3-6)5-12(9,10)11;1-3-4-2/h6H,2-3,5H2,1H3,(H2,9,10,11);3-4H2,1-2H3
InChIKeyDYPWIFDWJKQACW-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.91
Rot. Bonds4

About butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid

butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid (PubChem CID 70171309) has the molecular formula C11H22NO3P and a molecular weight of 247.27 g/mol. Its IUPAC name is butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid.

Molecular Properties

Compound Namebutane;(2-cyano-2-cyclopropylpropyl)phosphonic acid
PubChem CID70171309
Molecular FormulaC11H22NO3P
Molecular Weight247.27 g/mol
Exact Mass247.13
IUPAC Namebutane;(2-cyano-2-cyclopropylpropyl)phosphonic acid
SMILESCC(C#N)(CP(=O)(O)O)C1CC1.CCCC
InChIInChI=1S/C7H12NO3P.C4H10/c1-7(4-8,6-2-3-6)5-12(9,10)11;1-3-4-2/h6H,2-3,5H2,1H3,(H2,9,10,11);3-4H2,1-2H3
InChIKeyDYPWIFDWJKQACW-UHFFFAOYSA-N
XLogP2.91
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutyl-2-methylbutanenitrile
CID 90137843
2-methyl-2-(oxan-4-yl)butanenitrile
CID 90137842
2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile
CID 126977224
butane;methane;phosphoric acid;hydrate
CID 173079168
butyl(2-cyclopentylethyl)phosphinic acid
CID 134348808
(4-cyano-4-cyclohexylpentyl)boronic acid
CID 154199771
1-(1-cyclopropyl-1-hydroxyethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130626
butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 87066053
2-chloro-2-cyclopropylbutanenitrile
CID 64919362
2-cyclopropyl-3-(3,5-dimethylcyclohexyl)oxy-2-(propylamino)propanenitrile
CID 64728826
[hydroxy(3-hydroxypentan-3-yl)phosphoryl]methyl-(3-hydroxypentan-3-yl)phosphinic acid
CID 13141546
benzyl N-(2-cyano-2-cyclopropylpropyl)carbamate
CID 90204036

Frequently Asked Questions

What is the IUPAC name of butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid?
The IUPAC name of butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid (CID 70171309) is butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid.
What is the SMILES notation for butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid?
The canonical SMILES for butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid is CC(C#N)(CP(=O)(O)O)C1CC1.CCCC.
What is the InChIKey of butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid?
The InChIKey is DYPWIFDWJKQACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO3P.C4H10/c1-7(4-8,6-2-3-6)5-12(9,10)11;1-3-4-2/h6H,2-3,5H2,1H3,(H2,9,10,11);3-4H2,1-2H3.
What are the key properties of butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid?
butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid has a molecular weight of 247.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2-cyano-2-cyclopropylpropyl)phosphonic acid is sourced from PubChem (CID 70171309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).