1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone

C14H16N4O4 — CID 122159163

IUPAC1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESCCc1c(C(=O)Cn2cnc([N+](=O)[O-])c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C14H16N4O4/c1-4-10-13(9(3)19)8(2)16-14(10)11(20)5-17-6-12(15-7-17)18(21)22/h6-7,16H,4-5H2,1-3H3
InChIKeyKPLMXQDGNLJHTQ-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.08
Rot. Bonds6

About 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone

1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone (PubChem CID 122159163) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
PubChem CID122159163
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESCCc1c(C(=O)Cn2cnc([N+](=O)[O-])c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C14H16N4O4/c1-4-10-13(9(3)19)8(2)16-14(10)11(20)5-17-6-12(15-7-17)18(21)22/h6-7,16H,4-5H2,1-3H3
InChIKeyKPLMXQDGNLJHTQ-UHFFFAOYSA-N
XLogP2.08
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone (CID 122159163) is 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone is CCc1c(C(=O)Cn2cnc([N+](=O)[O-])c2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
The InChIKey is KPLMXQDGNLJHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-4-10-13(9(3)19)8(2)16-14(10)11(20)5-17-6-12(15-7-17)18(21)22/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone?
1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone has a molecular weight of 304.31 g/mol, XLogP of 2.08, 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-ethyl-5-methyl-1H-pyrrol-2-yl)-2-(4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 122159163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).