[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C19H21N3O5 — CID 7257857

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)c1C
InChIInChI=1S/C19H21N3O5/c1-5-8-21-12(2)9-15(13(21)3)18(23)11-27-19(24)16-10-14(22(25)26)6-7-17(16)20-4/h5-7,9-10,20H,1,8,11H2,2-4H3
InChIKeyNIKBNWVNOIITGY-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.28
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7257857) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7257857
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)c1C
InChIInChI=1S/C19H21N3O5/c1-5-8-21-12(2)9-15(13(21)3)18(23)11-27-19(24)16-10-14(22(25)26)6-7-17(16)20-4/h5-7,9-10,20H,1,8,11H2,2-4H3
InChIKeyNIKBNWVNOIITGY-UHFFFAOYSA-N
XLogP3.28
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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] 5-nitrothiophene-2-carboxylate
CID 2612332
[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] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4024911
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706852
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631098
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224182
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180197
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7257857) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is NIKBNWVNOIITGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-5-8-21-12(2)9-15(13(21)3)18(23)11-27-19(24)16-10-14(22(25)26)6-7-17(16)20-4/h5-7,9-10,20H,1,8,11H2,2-4H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7257857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).