sodium 5-(2-cyanophenoxy)pentanoate

C12H12NNaO3 — CID 23693627

IUPACsodium 5-(2-cyanophenoxy)pentanoate
SMILESN#Cc1ccccc1OCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H13NO3.Na/c13-9-10-5-1-2-6-11(10)16-8-4-3-7-12(14)15;/h1-2,5-6H,3-4,7-8H2,(H,14,15);/q;+1/p-1
InChIKeyLBBWFWXHUBURAS-UHFFFAOYSA-M
MW241.22 g/mol
LogP-2.14
Rot. Bonds6

About sodium 5-(2-cyanophenoxy)pentanoate

sodium 5-(2-cyanophenoxy)pentanoate (PubChem CID 23693627) has the molecular formula C12H12NNaO3 and a molecular weight of 241.22 g/mol. Its IUPAC name is sodium 5-(2-cyanophenoxy)pentanoate.

Molecular Properties

Compound Namesodium 5-(2-cyanophenoxy)pentanoate
PubChem CID23693627
Molecular FormulaC12H12NNaO3
Molecular Weight241.22 g/mol
Exact Mass241.07
IUPAC Namesodium 5-(2-cyanophenoxy)pentanoate
SMILESN#Cc1ccccc1OCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H13NO3.Na/c13-9-10-5-1-2-6-11(10)16-8-4-3-7-12(14)15;/h1-2,5-6H,3-4,7-8H2,(H,14,15);/q;+1/p-1
InChIKeyLBBWFWXHUBURAS-UHFFFAOYSA-M
XLogP-2.14
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloropentoxy)benzonitrile
CID 43348424
2-(3-chloropropoxy)benzonitrile
CID 14407183
3-(2-cyanophenoxy)-N-methylpropanamide
CID 62326067
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093
methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate
CID 64692649
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate
CID 18935720
2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
CID 104825344
2-[2-[bis(2-hydroxyethyl)amino]ethoxy]benzonitrile
CID 61234483

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-cyanophenoxy)pentanoate?
The IUPAC name of sodium 5-(2-cyanophenoxy)pentanoate (CID 23693627) is sodium 5-(2-cyanophenoxy)pentanoate.
What is the SMILES notation for sodium 5-(2-cyanophenoxy)pentanoate?
The canonical SMILES for sodium 5-(2-cyanophenoxy)pentanoate is N#Cc1ccccc1OCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 5-(2-cyanophenoxy)pentanoate?
The InChIKey is LBBWFWXHUBURAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO3.Na/c13-9-10-5-1-2-6-11(10)16-8-4-3-7-12(14)15;/h1-2,5-6H,3-4,7-8H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 5-(2-cyanophenoxy)pentanoate?
sodium 5-(2-cyanophenoxy)pentanoate has a molecular weight of 241.22 g/mol, XLogP of -2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-cyanophenoxy)pentanoate is sourced from PubChem (CID 23693627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).