(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C19H15NO8 — CID 3264717

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCO2)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H15NO8/c21-18(4-2-12-1-3-16-17(5-12)27-11-26-16)25-9-14-7-15(20(22)23)6-13-8-24-10-28-19(13)14/h1-7H,8-11H2
InChIKeyQCYFBPSYJCFFBP-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.95
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 3264717) has the molecular formula C19H15NO8 and a molecular weight of 385.33 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID3264717
Molecular FormulaC19H15NO8
Molecular Weight385.33 g/mol
Exact Mass385.08
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCO2)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H15NO8/c21-18(4-2-12-1-3-16-17(5-12)27-11-26-16)25-9-14-7-15(20(22)23)6-13-8-24-10-28-19(13)14/h1-7H,8-11H2
InChIKeyQCYFBPSYJCFFBP-UHFFFAOYSA-N
XLogP2.95
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
CID 4617812
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613465
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55496377
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
CID 7702215
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2413497
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 2575864

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 3264717) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(C=Cc1ccc2c(c1)OCO2)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is QCYFBPSYJCFFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO8/c21-18(4-2-12-1-3-16-17(5-12)27-11-26-16)25-9-14-7-15(20(22)23)6-13-8-24-10-28-19(13)14/h1-7H,8-11H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 385.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 3264717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).