1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one

C16H17N3O5 — CID 45353757

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2cccnc2[N+](=O)[O-])c1C
InChIInChI=1S/C16H17N3O5/c1-8-13(10(3)20)9(2)18-14(8)15(21)11(4)24-12-6-5-7-17-16(12)19(22)23/h5-7,11,18H,1-4H3
InChIKeyVIEKFEUSRLEIIR-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.79
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one (PubChem CID 45353757) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
PubChem CID45353757
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2cccnc2[N+](=O)[O-])c1C
InChIInChI=1S/C16H17N3O5/c1-8-13(10(3)20)9(2)18-14(8)15(21)11(4)24-12-6-5-7-17-16(12)19(22)23/h5-7,11,18H,1-4H3
InChIKeyVIEKFEUSRLEIIR-UHFFFAOYSA-N
XLogP2.79
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.79
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

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 8941965
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 8880777
2-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]oxy-N-phenylbenzamide
CID 8648272
2-[(2-nitro-3-pyridinyl)oxy]-N-phenylpropanamide
CID 18077545
(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 41038632
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 17392328
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 8744213
(2S)-2-[(2-nitro-3-pyridinyl)oxy]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8644554

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one (CID 45353757) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2cccnc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The InChIKey is VIEKFEUSRLEIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-8-13(10(3)20)9(2)18-14(8)15(21)11(4)24-12-6-5-7-17-16(12)19(22)23/h5-7,11,18H,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one has a molecular weight of 331.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one is sourced from PubChem (CID 45353757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).