2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane

C16H23NO7 — CID 67604791

IUPAC2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane
SMILESCOc1ccc(C(CCC2OCCO2)C[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C16H23NO7/c1-20-13-6-5-12(15(21-2)16(13)22-3)11(10-17(18)19)4-7-14-23-8-9-24-14/h5-6,11,14H,4,7-10H2,1-3H3
InChIKeyWRPYTCFHJQYJAZ-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.23
Rot. Bonds9

About 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane

2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane (PubChem CID 67604791) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane
PubChem CID67604791
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane
SMILESCOc1ccc(C(CCC2OCCO2)C[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C16H23NO7/c1-20-13-6-5-12(15(21-2)16(13)22-3)11(10-17(18)19)4-7-14-23-8-9-24-14/h5-6,11,14H,4,7-10H2,1-3H3
InChIKeyWRPYTCFHJQYJAZ-UHFFFAOYSA-N
XLogP2.23
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane?
The IUPAC name of 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane (CID 67604791) is 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane is COc1ccc(C(CCC2OCCO2)C[N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane?
The InChIKey is WRPYTCFHJQYJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7/c1-20-13-6-5-12(15(21-2)16(13)22-3)11(10-17(18)19)4-7-14-23-8-9-24-14/h5-6,11,14H,4,7-10H2,1-3H3.
What are the key properties of 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane?
2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane has a molecular weight of 341.36 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane is sourced from PubChem (CID 67604791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).