5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

C11H11NO5 — CID 5470338

IUPAC5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESCOCc1cc2c(cc1/C=C/[N+](=O)[O-])OCO2
InChIInChI=1S/C11H11NO5/c1-15-6-9-5-11-10(16-7-17-11)4-8(9)2-3-12(13)14/h2-5H,6-7H2,1H3/b3-2+
InChIKeyGTWAMVYOTJMGHJ-NSCUHMNNSA-N
MW237.21 g/mol
LogP1.81
Rot. Bonds4

About 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (PubChem CID 5470338) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
PubChem CID5470338
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESCOCc1cc2c(cc1/C=C/[N+](=O)[O-])OCO2
InChIInChI=1S/C11H11NO5/c1-15-6-9-5-11-10(16-7-17-11)4-8(9)2-3-12(13)14/h2-5H,6-7H2,1H3/b3-2+
InChIKeyGTWAMVYOTJMGHJ-NSCUHMNNSA-N
XLogP1.81
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The IUPAC name of 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (CID 5470338) is 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is COCc1cc2c(cc1/C=C/[N+](=O)[O-])OCO2.
What is the InChIKey of 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The InChIKey is GTWAMVYOTJMGHJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11NO5/c1-15-6-9-5-11-10(16-7-17-11)4-8(9)2-3-12(13)14/h2-5H,6-7H2,1H3/b3-2+.
What are the key properties of 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole has a molecular weight of 237.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is sourced from PubChem (CID 5470338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).