5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole

C17H13NO6 — CID 14938090

IUPAC5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C(=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO6/c19-18(20)13(5-11-1-3-14-16(7-11)23-9-21-14)6-12-2-4-15-17(8-12)24-10-22-15/h1-5,7-8H,6,9-10H2/b13-5-
InChIKeyKXZILZHHXSZSJP-ACAGNQJTSA-N
MW327.29 g/mol
LogP3.00
Rot. Bonds4

About 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole

5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole (PubChem CID 14938090) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole
PubChem CID14938090
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C(=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO6/c19-18(20)13(5-11-1-3-14-16(7-11)23-9-21-14)6-12-2-4-15-17(8-12)24-10-22-15/h1-5,7-8H,6,9-10H2/b13-5-
InChIKeyKXZILZHHXSZSJP-ACAGNQJTSA-N
XLogP3.00
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole?
The IUPAC name of 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole (CID 14938090) is 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole is O=[N+]([O-])/C(=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole?
The InChIKey is KXZILZHHXSZSJP-ACAGNQJTSA-N. The full InChI is InChI=1S/C17H13NO6/c19-18(20)13(5-11-1-3-14-16(7-11)23-9-21-14)6-12-2-4-15-17(8-12)24-10-22-15/h1-5,7-8H,6,9-10H2/b13-5-.
What are the key properties of 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole?
5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole has a molecular weight of 327.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enyl]-1,3-benzodioxole is sourced from PubChem (CID 14938090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).