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

C10H9NO5 — CID 889599

IUPAC5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESCOc1cc2c(cc1/C=C/[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9NO5/c1-14-8-5-10-9(15-6-16-10)4-7(8)2-3-11(12)13/h2-5H,6H2,1H3/b3-2+
InChIKeyGPZHSRJBTWPMMQ-NSCUHMNNSA-N
MW223.18 g/mol
LogP1.67
Rot. Bonds3

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

5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (PubChem CID 889599) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
PubChem CID889599
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESCOc1cc2c(cc1/C=C/[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9NO5/c1-14-8-5-10-9(15-6-16-10)4-7(8)2-3-11(12)13/h2-5H,6H2,1H3/b3-2+
InChIKeyGPZHSRJBTWPMMQ-NSCUHMNNSA-N
XLogP1.67
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.67
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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Related Compounds

Apiole
CID 10659
Dillapiol
CID 10231
3,4-Methylenedioxy-beta-nitrostyrene
CID 672296
5-(2-Nitro-propenyl)-benzo(1,3)dioxole
CID 5375839
Isodillapiole
CID 11435991
1,2,3-Trimethoxy-5-((E)-2-nitrovinyl)benzene
CID 5354916
Asaricin
CID 95289
1-Allyl-2,6-dimethoxy-3,4-methylenedioxybenzene
CID 15699856
5-(2-Nitro-1-propenyl)-1,3-benzodioxole
CID 226317
1,2,3-trimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(E)-2-nitroethenyl]benzene
CID 54669837
5-[(E)-2-[2,3,4-trimethoxy-6-[(E)-2-nitroethenyl]phenyl]ethenyl]-1,3-benzodioxole
CID 54757636
1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]-4-[(E)-2-phenylethenyl]benzene
CID 54757637

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The IUPAC name of 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (CID 889599) is 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is COc1cc2c(cc1/C=C/[N+](=O)[O-])OCO2.
What is the InChIKey of 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The InChIKey is GPZHSRJBTWPMMQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9NO5/c1-14-8-5-10-9(15-6-16-10)4-7(8)2-3-11(12)13/h2-5H,6H2,1H3/b3-2+.
What are the key properties of 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole has a molecular weight of 223.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is sourced from PubChem (CID 889599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).