chloro 4-cyano-4-phenylbutanoate

C11H10ClNO2 — CID 174411530

IUPACchloro 4-cyano-4-phenylbutanoate
SMILESN#CC(CCC(=O)OCl)c1ccccc1
InChIInChI=1S/C11H10ClNO2/c12-15-11(14)7-6-10(8-13)9-4-2-1-3-5-9/h1-5,10H,6-7H2
InChIKeyJDGBNBQLWVRRFL-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.77
Rot. Bonds4

About chloro 4-cyano-4-phenylbutanoate

chloro 4-cyano-4-phenylbutanoate (PubChem CID 174411530) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is chloro 4-cyano-4-phenylbutanoate.

Molecular Properties

Compound Namechloro 4-cyano-4-phenylbutanoate
PubChem CID174411530
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namechloro 4-cyano-4-phenylbutanoate
SMILESN#CC(CCC(=O)OCl)c1ccccc1
InChIInChI=1S/C11H10ClNO2/c12-15-11(14)7-6-10(8-13)9-4-2-1-3-5-9/h1-5,10H,6-7H2
InChIKeyJDGBNBQLWVRRFL-UHFFFAOYSA-N
XLogP2.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pyridin-3-yl 4-cyano-4-phenylbutanoate
CID 90242202
methyl 4-(4-aminophenyl)-4-cyanobutanoate
CID 102500979
4-bromo-2-phenylbutanenitrile
CID 21424265
3-hydroxy-2-phenylpropanenitrile
CID 11008065
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
2-phenylpent-4-ynenitrile
CID 121216433
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
ethane;2-phenylbutanenitrile
CID 91343198
tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
CID 142451263
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184

Frequently Asked Questions

What is the IUPAC name of chloro 4-cyano-4-phenylbutanoate?
The IUPAC name of chloro 4-cyano-4-phenylbutanoate (CID 174411530) is chloro 4-cyano-4-phenylbutanoate.
What is the SMILES notation for chloro 4-cyano-4-phenylbutanoate?
The canonical SMILES for chloro 4-cyano-4-phenylbutanoate is N#CC(CCC(=O)OCl)c1ccccc1.
What is the InChIKey of chloro 4-cyano-4-phenylbutanoate?
The InChIKey is JDGBNBQLWVRRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-15-11(14)7-6-10(8-13)9-4-2-1-3-5-9/h1-5,10H,6-7H2.
What are the key properties of chloro 4-cyano-4-phenylbutanoate?
chloro 4-cyano-4-phenylbutanoate has a molecular weight of 223.66 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-cyano-4-phenylbutanoate is sourced from PubChem (CID 174411530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).