[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C24H22N2O7 — CID 29484062

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H22N2O7/c1-15-10-18(16(2)25(15)13-17-6-4-3-5-7-17)21(27)14-33-24(28)19-11-22-23(32-9-8-31-22)12-20(19)26(29)30/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyRHWXAKLKARYAOB-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.87
Rot. Bonds7

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 29484062) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID29484062
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H22N2O7/c1-15-10-18(16(2)25(15)13-17-6-4-3-5-7-17)21(27)14-33-24(28)19-11-22-23(32-9-8-31-22)12-20(19)26(29)30/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyRHWXAKLKARYAOB-UHFFFAOYSA-N
XLogP3.87
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.87
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'}

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194012
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 7503789
[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 36692272
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2102276
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2097743
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 29484062) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is Cc1cc(C(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is RHWXAKLKARYAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-15-10-18(16(2)25(15)13-17-6-4-3-5-7-17)21(27)14-33-24(28)19-11-22-23(32-9-8-31-22)12-20(19)26(29)30/h3-7,10-12H,8-9,13-14H2,1-2H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 450.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 29484062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).