5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole

C10H9NO4 — CID 5375839

IUPAC5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
SMILESC/C(=C\c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3/b7-4+
InChIKeyCCEVJKZHAJJQJR-QPJJXVBHSA-N
MW207.18 g/mol
LogP2.05
Rot. Bonds2

About 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole

5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole (PubChem CID 5375839) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
PubChem CID5375839
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
SMILESC/C(=C\c1ccc2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3/b7-4+
InChIKeyCCEVJKZHAJJQJR-QPJJXVBHSA-N
XLogP2.05
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 52.05
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

Safrole
CID 5144
Isosafrole
CID 637796
Dihydrosafrole
CID 7197
3,4-Methylenedioxy-beta-nitrostyrene
CID 672296
1,3-Benzodioxole, 5-methyl-
CID 81564
alpha-Isosafrole
CID 1549044
1-(3,4-Dimethoxyphenyl)-2-nitropropene
CID 636709
1,2-Dimethoxy-4-(2-nitrovinyl)benzene
CID 709688
1,3-Benzodioxole, 5-ethenyl-
CID 138986
5-(2-Nitro-1-propenyl)-1,3-benzodioxole
CID 226317
1-ethoxy-2-methoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 5376876
5-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 889599

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole (CID 5375839) is 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole is C/C(=C\c1ccc2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The InChIKey is CCEVJKZHAJJQJR-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3/b7-4+.
What are the key properties of 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole has a molecular weight of 207.18 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 5375839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).