2-(2,4,5-trimethoxybenzoyl)butanenitrile

C14H17NO4 — CID 43670546

IUPAC2-(2,4,5-trimethoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C14H17NO4/c1-5-9(8-15)14(16)10-6-12(18-3)13(19-4)7-11(10)17-2/h6-7,9H,5H2,1-4H3
InChIKeyCXDHQOXKZYXZFV-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.44
Rot. Bonds6

About 2-(2,4,5-trimethoxybenzoyl)butanenitrile

2-(2,4,5-trimethoxybenzoyl)butanenitrile (PubChem CID 43670546) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2,4,5-trimethoxybenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(2,4,5-trimethoxybenzoyl)butanenitrile
PubChem CID43670546
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(2,4,5-trimethoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C14H17NO4/c1-5-9(8-15)14(16)10-6-12(18-3)13(19-4)7-11(10)17-2/h6-7,9H,5H2,1-4H3
InChIKeyCXDHQOXKZYXZFV-UHFFFAOYSA-N
XLogP2.44
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116923105
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile
CID 116923746
2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 116918258
2-(3-methoxybenzoyl)butanenitrile
CID 15416394

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethoxybenzoyl)butanenitrile?
The IUPAC name of 2-(2,4,5-trimethoxybenzoyl)butanenitrile (CID 43670546) is 2-(2,4,5-trimethoxybenzoyl)butanenitrile.
What is the SMILES notation for 2-(2,4,5-trimethoxybenzoyl)butanenitrile?
The canonical SMILES for 2-(2,4,5-trimethoxybenzoyl)butanenitrile is CCC(C#N)C(=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of 2-(2,4,5-trimethoxybenzoyl)butanenitrile?
The InChIKey is CXDHQOXKZYXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-5-9(8-15)14(16)10-6-12(18-3)13(19-4)7-11(10)17-2/h6-7,9H,5H2,1-4H3.
What are the key properties of 2-(2,4,5-trimethoxybenzoyl)butanenitrile?
2-(2,4,5-trimethoxybenzoyl)butanenitrile has a molecular weight of 263.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethoxybenzoyl)butanenitrile is sourced from PubChem (CID 43670546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).