(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H20N2O8 — CID 4021119

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O8/c1-12(2)18(23-20(25)16-5-3-4-6-17(16)21(23)26)22(27)31-10-14-8-15(24(28)29)7-13-9-30-11-32-19(13)14/h3-8,12,18H,9-11H2,1-2H3
InChIKeyMPEQHZBDLYADFV-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.83
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 4021119) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID4021119
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O8/c1-12(2)18(23-20(25)16-5-3-4-6-17(16)21(23)26)22(27)31-10-14-8-15(24(28)29)7-13-9-30-11-32-19(13)14/h3-8,12,18H,9-11H2,1-2H3
InChIKeyMPEQHZBDLYADFV-UHFFFAOYSA-N
XLogP2.83
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 18774797
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324406
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 4021119) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)C(C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is MPEQHZBDLYADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-12(2)18(23-20(25)16-5-3-4-6-17(16)21(23)26)22(27)31-10-14-8-15(24(28)29)7-13-9-30-11-32-19(13)14/h3-8,12,18H,9-11H2,1-2H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 440.41 g/mol, XLogP of 2.83, 6 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 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 4021119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).