5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine

C11H11NO4 — CID 135381962

IUPAC5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1c(/C=C/[N+](=O)[O-])ccc2c1OCCO2
InChIInChI=1S/C11H11NO4/c1-8-9(4-5-12(13)14)2-3-10-11(8)16-7-6-15-10/h2-5H,6-7H2,1H3/b5-4+
InChIKeyCUSDKMXNRBUEMH-SNAWJCMRSA-N
MW221.21 g/mol
LogP2.01
Rot. Bonds2

About 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine

5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 135381962) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID135381962
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1c(/C=C/[N+](=O)[O-])ccc2c1OCCO2
InChIInChI=1S/C11H11NO4/c1-8-9(4-5-12(13)14)2-3-10-11(8)16-7-6-15-10/h2-5H,6-7H2,1H3/b5-4+
InChIKeyCUSDKMXNRBUEMH-SNAWJCMRSA-N
XLogP2.01
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
1,2-bis(2-nitroethenyl)benzene
CID 154283712
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
CID 131885427
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5358632
6-(2-nitroethenyl)-3,4-dihydro-2H-chromene
CID 3290864
2-methyl-5-(2-nitroethenyl)furan
CID 538006
2-methyl-7-(2-nitroethenyl)-2,3-dihydro-1-benzofuran
CID 2984991
(2R)-2-methyl-7-[(E)-2-nitroethenyl]-2,3-dihydro-1-benzofuran
CID 7377834
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine (CID 135381962) is 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine is Cc1c(/C=C/[N+](=O)[O-])ccc2c1OCCO2.
What is the InChIKey of 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CUSDKMXNRBUEMH-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8-9(4-5-12(13)14)2-3-10-11(8)16-7-6-15-10/h2-5H,6-7H2,1H3/b5-4+.
What are the key properties of 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine?
5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 221.21 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 135381962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).