[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate

C16H17N3O5 — CID 4240647

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1C
InChIInChI=1S/C16H17N3O5/c1-9-6-12(10(2)18(9)3)15(20)8-24-16(21)11-4-5-13(17)14(7-11)19(22)23/h4-7H,8,17H2,1-3H3
InChIKeyPIZCQLKBSCMYLL-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.17
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate (PubChem CID 4240647) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
PubChem CID4240647
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1C
InChIInChI=1S/C16H17N3O5/c1-9-6-12(10(2)18(9)3)15(20)8-24-16(21)11-4-5-13(17)14(7-11)19(22)23/h4-7H,8,17H2,1-3H3
InChIKeyPIZCQLKBSCMYLL-UHFFFAOYSA-N
XLogP2.17
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
CID 7365777
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 2479945
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759875
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261922
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2653698
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2659446
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate (CID 4240647) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate?
The InChIKey is PIZCQLKBSCMYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9-6-12(10(2)18(9)3)15(20)8-24-16(21)11-4-5-13(17)14(7-11)19(22)23/h4-7H,8,17H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate has a molecular weight of 331.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 4240647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).