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

C12H13NO4 — CID 12556007

IUPAC2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
SMILESC/C(=C\c1ccc2c(c1)OC(C)(C)O2)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8(13(14)15)6-9-4-5-10-11(7-9)17-12(2,3)16-10/h4-7H,1-3H3/b8-6+
InChIKeyCTQQKTNIVFMWIU-SOFGYWHQSA-N
MW235.24 g/mol
LogP2.83
Rot. Bonds2

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

2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole (PubChem CID 12556007) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
PubChem CID12556007
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
SMILESC/C(=C\c1ccc2c(c1)OC(C)(C)O2)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8(13(14)15)6-9-4-5-10-11(7-9)17-12(2,3)16-10/h4-7H,1-3H3/b8-6+
InChIKeyCTQQKTNIVFMWIU-SOFGYWHQSA-N
XLogP2.83
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The IUPAC name of 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole (CID 12556007) is 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole is C/C(=C\c1ccc2c(c1)OC(C)(C)O2)[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The InChIKey is CTQQKTNIVFMWIU-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(13(14)15)6-9-4-5-10-11(7-9)17-12(2,3)16-10/h4-7H,1-3H3/b8-6+.
What are the key properties of 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole?
2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole has a molecular weight of 235.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 12556007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).