6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine

C14H17NO4 — CID 55112423

IUPAC6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)C/C(=C\c1ccc2c(c1)OCCO2)[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-10(2)7-12(15(16)17)8-11-3-4-13-14(9-11)19-6-5-18-13/h3-4,8-10H,5-7H2,1-2H3/b12-8+
InChIKeyHHLZMZWTNNOXLF-XYOKQWHBSA-N
MW263.29 g/mol
LogP3.12
Rot. Bonds4

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

6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 55112423) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID55112423
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)C/C(=C\c1ccc2c(c1)OCCO2)[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-10(2)7-12(15(16)17)8-11-3-4-13-14(9-11)19-6-5-18-13/h3-4,8-10H,5-7H2,1-2H3/b12-8+
InChIKeyHHLZMZWTNNOXLF-XYOKQWHBSA-N
XLogP3.12
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.12
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-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
CID 55111850
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339071
5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran
CID 54071203
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79342677
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
CID 110712161
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093646
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine (CID 55112423) is 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine is CC(C)C/C(=C\c1ccc2c(c1)OCCO2)[N+](=O)[O-].
What is the InChIKey of 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HHLZMZWTNNOXLF-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(2)7-12(15(16)17)8-11-3-4-13-14(9-11)19-6-5-18-13/h3-4,8-10H,5-7H2,1-2H3/b12-8+.
What are the key properties of 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine?
6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 263.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 55112423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).