1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone

C17H18N2O4 — CID 4793954

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1C1CC1
InChIInChI=1S/C17H18N2O4/c1-11-8-16(12(2)18(11)13-6-7-13)17(20)10-23-15-5-3-4-14(9-15)19(21)22/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyNSWPSGVCKNGKOD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.61
Rot. Bonds6

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone (PubChem CID 4793954) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
PubChem CID4793954
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1C1CC1
InChIInChI=1S/C17H18N2O4/c1-11-8-16(12(2)18(11)13-6-7-13)17(20)10-23-15-5-3-4-14(9-15)19(21)22/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyNSWPSGVCKNGKOD-UHFFFAOYSA-N
XLogP3.61
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone (CID 4793954) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
The InChIKey is NSWPSGVCKNGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-8-16(12(2)18(11)13-6-7-13)17(20)10-23-15-5-3-4-14(9-15)19(21)22/h3-5,8-9,13H,6-7,10H2,1-2H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone has a molecular weight of 314.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 4793954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).