3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile

C14H17NO4 — CID 602587

IUPAC3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
SMILESCOc1cc(CCC(=O)CC#N)cc(OC)c1OC
InChIInChI=1S/C14H17NO4/c1-17-12-8-10(4-5-11(16)6-7-15)9-13(18-2)14(12)19-3/h8-9H,4-6H2,1-3H3
InChIKeyLIISCEGVXGXUQU-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.13
Rot. Bonds7

About 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile

3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile (PubChem CID 602587) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
PubChem CID602587
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
SMILESCOc1cc(CCC(=O)CC#N)cc(OC)c1OC
InChIInChI=1S/C14H17NO4/c1-17-12-8-10(4-5-11(16)6-7-15)9-13(18-2)14(12)19-3/h8-9H,4-6H2,1-3H3
InChIKeyLIISCEGVXGXUQU-UHFFFAOYSA-N
XLogP2.13
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
5-(3,5-difluorophenyl)-3-oxopentanenitrile
CID 68849193
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
N-methyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 116845027
N-methoxy-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 11832915
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile?
The IUPAC name of 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile (CID 602587) is 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile.
What is the SMILES notation for 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile?
The canonical SMILES for 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile is COc1cc(CCC(=O)CC#N)cc(OC)c1OC.
What is the InChIKey of 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile?
The InChIKey is LIISCEGVXGXUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-12-8-10(4-5-11(16)6-7-15)9-13(18-2)14(12)19-3/h8-9H,4-6H2,1-3H3.
What are the key properties of 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile?
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile has a molecular weight of 263.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile is sourced from PubChem (CID 602587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).