[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C26H20N2O7 — CID 4024911

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H20N2O7/c1-4-11-27-14(2)12-20(15(27)3)21(29)13-35-26(32)19-10-9-18-22(23(19)28(33)34)25(31)17-8-6-5-7-16(17)24(18)30/h4-10,12H,1,11,13H2,2-3H3
InChIKeyHYXCIFBJEORCJT-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.01
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 4024911) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID4024911
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H20N2O7/c1-4-11-27-14(2)12-20(15(27)3)21(29)13-35-26(32)19-10-9-18-22(23(19)28(33)34)25(31)17-8-6-5-7-16(17)24(18)30/h4-10,12H,1,11,13H2,2-3H3
InChIKeyHYXCIFBJEORCJT-UHFFFAOYSA-N
XLogP4.01
TPSA125.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 5108243
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2612332
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7257857
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194012
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 4785231
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 4024911) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is HYXCIFBJEORCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-4-11-27-14(2)12-20(15(27)3)21(29)13-35-26(32)19-10-9-18-22(23(19)28(33)34)25(31)17-8-6-5-7-16(17)24(18)30/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 472.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4024911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).