potassium (3S)-3-cyano-3-phenylpropanoate

C10H8KNO2 — CID 44817960

IUPACpotassium (3S)-3-cyano-3-phenylpropanoate
SMILESN#C[C@@H](CC(=O)[O-])c1ccccc1.[K+]
InChIInChI=1S/C10H9NO2.K/c11-7-9(6-10(12)13)8-4-2-1-3-5-8;/h1-5,9H,6H2,(H,12,13);/q;+1/p-1/t9-;/m1./s1
InChIKeyAYYGIVKECKDFCH-SBSPUUFOSA-M
MW213.28 g/mol
LogP-2.56
Rot. Bonds3

About potassium (3S)-3-cyano-3-phenylpropanoate

potassium (3S)-3-cyano-3-phenylpropanoate (PubChem CID 44817960) has the molecular formula C10H8KNO2 and a molecular weight of 213.28 g/mol. Its IUPAC name is potassium (3S)-3-cyano-3-phenylpropanoate.

Molecular Properties

Compound Namepotassium (3S)-3-cyano-3-phenylpropanoate
PubChem CID44817960
Molecular FormulaC10H8KNO2
Molecular Weight213.28 g/mol
Exact Mass213.02
IUPAC Namepotassium (3S)-3-cyano-3-phenylpropanoate
SMILESN#C[C@@H](CC(=O)[O-])c1ccccc1.[K+]
InChIInChI=1S/C10H9NO2.K/c11-7-9(6-10(12)13)8-4-2-1-3-5-8;/h1-5,9H,6H2,(H,12,13);/q;+1/p-1/t9-;/m1./s1
InChIKeyAYYGIVKECKDFCH-SBSPUUFOSA-M
XLogP-2.56
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-3,4-diphenylbutanoate
CID 20501978
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
3-hydroxy-2-phenylpropanenitrile
CID 11008065
3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid
CID 159488647
(3S)-3-phenylbutanoate
CID 6950118
sodium 3-amino-3-phenylpropanoate
CID 67838286
S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate
CID 175926642
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
N-butyl-3-cyano-N-methyl-3-phenylpropanamide
CID 112511367
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
(3R)-3-cyano-3-pyridin-4-ylpropanoic acid
CID 94827088

Frequently Asked Questions

What is the IUPAC name of potassium (3S)-3-cyano-3-phenylpropanoate?
The IUPAC name of potassium (3S)-3-cyano-3-phenylpropanoate (CID 44817960) is potassium (3S)-3-cyano-3-phenylpropanoate.
What is the SMILES notation for potassium (3S)-3-cyano-3-phenylpropanoate?
The canonical SMILES for potassium (3S)-3-cyano-3-phenylpropanoate is N#C[C@@H](CC(=O)[O-])c1ccccc1.[K+].
What is the InChIKey of potassium (3S)-3-cyano-3-phenylpropanoate?
The InChIKey is AYYGIVKECKDFCH-SBSPUUFOSA-M. The full InChI is InChI=1S/C10H9NO2.K/c11-7-9(6-10(12)13)8-4-2-1-3-5-8;/h1-5,9H,6H2,(H,12,13);/q;+1/p-1/t9-;/m1./s1.
What are the key properties of potassium (3S)-3-cyano-3-phenylpropanoate?
potassium (3S)-3-cyano-3-phenylpropanoate has a molecular weight of 213.28 g/mol, XLogP of -2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3S)-3-cyano-3-phenylpropanoate is sourced from PubChem (CID 44817960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).