[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate

C18H19N3O5 — CID 3903422

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H19N3O5/c1-4-7-20-11(2)8-14(12(20)3)17(22)10-26-18(23)13-5-6-15(19)16(9-13)21(24)25/h4-6,8-9H,1,7,10,19H2,2-3H3
InChIKeyFIAMBLQLUBDBHM-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.82
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 3903422) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID3903422
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H19N3O5/c1-4-7-20-11(2)8-14(12(20)3)17(22)10-26-18(23)13-5-6-15(19)16(9-13)21(24)25/h4-6,8-9H,1,7,10,19H2,2-3H3
InChIKeyFIAMBLQLUBDBHM-UHFFFAOYSA-N
XLogP2.82
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
CID 9454677
Ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030191
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2539968
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2544555
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 16304931
[2-[1-(4-Methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659558
Pyridin-4-ylmethyl 4-amino-3-nitrobenzoate
CID 4840215
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2998212
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 4844081
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 4856655
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2128401
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
CID 2571313

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 3903422) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is FIAMBLQLUBDBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-4-7-20-11(2)8-14(12(20)3)17(22)10-26-18(23)13-5-6-15(19)16(9-13)21(24)25/h4-6,8-9H,1,7,10,19H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 357.37 g/mol, XLogP of 2.82, 7 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] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3903422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).