5-(methoxymethyl)-6-nitro-1,3-benzodioxole

C9H9NO5 — CID 10512668

IUPAC5-(methoxymethyl)-6-nitro-1,3-benzodioxole
SMILESCOCc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H9NO5/c1-13-4-6-2-8-9(15-5-14-8)3-7(6)10(11)12/h2-3H,4-5H2,1H3
InChIKeyDYGCPKYNSZBOBC-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.47
Rot. Bonds3

About 5-(methoxymethyl)-6-nitro-1,3-benzodioxole

5-(methoxymethyl)-6-nitro-1,3-benzodioxole (PubChem CID 10512668) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 5-(methoxymethyl)-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name5-(methoxymethyl)-6-nitro-1,3-benzodioxole
PubChem CID10512668
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name5-(methoxymethyl)-6-nitro-1,3-benzodioxole
SMILESCOCc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H9NO5/c1-13-4-6-2-8-9(15-5-14-8)3-7(6)10(11)12/h2-3H,4-5H2,1H3
InChIKeyDYGCPKYNSZBOBC-UHFFFAOYSA-N
XLogP1.47
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(methoxymethyl)-6-nitro-1,3-benzodioxole 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 5-(methoxymethyl)-6-nitro-1,3-benzodioxole?
The IUPAC name of 5-(methoxymethyl)-6-nitro-1,3-benzodioxole (CID 10512668) is 5-(methoxymethyl)-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 5-(methoxymethyl)-6-nitro-1,3-benzodioxole?
The canonical SMILES for 5-(methoxymethyl)-6-nitro-1,3-benzodioxole is COCc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-(methoxymethyl)-6-nitro-1,3-benzodioxole?
The InChIKey is DYGCPKYNSZBOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-13-4-6-2-8-9(15-5-14-8)3-7(6)10(11)12/h2-3H,4-5H2,1H3.
What are the key properties of 5-(methoxymethyl)-6-nitro-1,3-benzodioxole?
5-(methoxymethyl)-6-nitro-1,3-benzodioxole has a molecular weight of 211.17 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 10512668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).