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

C16H15ClN2O5 — CID 7365777

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)n1C
InChIInChI=1S/C16H15ClN2O5/c1-9-6-12(10(2)18(9)3)15(20)8-24-16(21)13-7-11(17)4-5-14(13)19(22)23/h4-7H,8H2,1-3H3
InChIKeyIELCKMJPRFRWQV-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.24
Rot. Bonds5

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

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate (PubChem CID 7365777) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
PubChem CID7365777
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)n1C
InChIInChI=1S/C16H15ClN2O5/c1-9-6-12(10(2)18(9)3)15(20)8-24-16(21)13-7-11(17)4-5-14(13)19(22)23/h4-7H,8H2,1-3H3
InChIKeyIELCKMJPRFRWQV-UHFFFAOYSA-N
XLogP3.24
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
CID 4240647
[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
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3882676
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
CID 30627947
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2653769
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4311119
hexyl 5-chloro-2-nitrobenzoate
CID 55258684

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate (CID 7365777) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate is Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is IELCKMJPRFRWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-9-6-12(10(2)18(9)3)15(20)8-24-16(21)13-7-11(17)4-5-14(13)19(22)23/h4-7H,8H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 350.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 7365777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).