[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate

C18H18N2O6 — CID 2564204

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C18H18N2O6/c1-9-13(6-5-7-14(9)20(24)25)18(23)26-8-15(22)17-10(2)16(12(4)21)11(3)19-17/h5-7,19H,8H2,1-4H3
InChIKeyRKDKHAVKCYSZDV-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.09
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564204) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564204
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C18H18N2O6/c1-9-13(6-5-7-14(9)20(24)25)18(23)26-8-15(22)17-10(2)16(12(4)21)11(3)19-17/h5-7,19H,8H2,1-4H3
InChIKeyRKDKHAVKCYSZDV-UHFFFAOYSA-N
XLogP3.09
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2630035
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926860
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150134
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771188
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2680087
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
CID 7473290
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564204) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is RKDKHAVKCYSZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-9-13(6-5-7-14(9)20(24)25)18(23)26-8-15(22)17-10(2)16(12(4)21)11(3)19-17/h5-7,19H,8H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).