6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine

C13H15NO4 — CID 115347740

IUPAC6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)/C(=C/c1ccc2c(c1)OCCO2)[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-9(2)11(14(15)16)7-10-3-4-12-13(8-10)18-6-5-17-12/h3-4,7-9H,5-6H2,1-2H3/b11-7-
InChIKeyFXSSOPDBIORPIE-XFFZJAGNSA-N
MW249.27 g/mol
LogP2.73
Rot. Bonds3

About 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine

6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 115347740) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID115347740
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)/C(=C/c1ccc2c(c1)OCCO2)[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-9(2)11(14(15)16)7-10-3-4-12-13(8-10)18-6-5-17-12/h3-4,7-9H,5-6H2,1-2H3/b11-7-
InChIKeyFXSSOPDBIORPIE-XFFZJAGNSA-N
XLogP2.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.73
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-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339071
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609
1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347811
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79342677
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347611
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine
CID 79342430
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole
CID 115347637

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine (CID 115347740) is 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine is CC(C)/C(=C/c1ccc2c(c1)OCCO2)[N+](=O)[O-].
What is the InChIKey of 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FXSSOPDBIORPIE-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(2)11(14(15)16)7-10-3-4-12-13(8-10)18-6-5-17-12/h3-4,7-9H,5-6H2,1-2H3/b11-7-.
What are the key properties of 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine?
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 249.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 115347740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).