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

C17H18N2O4 — CID 2545955

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1C1CC1
InChIInChI=1S/C17H18N2O4/c1-11-9-14(12(2)18(11)13-7-8-13)16(20)10-23-17-6-4-3-5-15(17)19(21)22/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyNQHJWGJXNYZRBT-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.61
Rot. Bonds6

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 2545955) 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-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
PubChem CID2545955
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1C1CC1
InChIInChI=1S/C17H18N2O4/c1-11-9-14(12(2)18(11)13-7-8-13)16(20)10-23-17-6-4-3-5-15(17)19(21)22/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyNQHJWGJXNYZRBT-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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Related Compounds

5-Methoxy-1,2-dimethyl-3-((4-nitrophenoxy)methyl)indole-4,7-dione
CID 4470790
2-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzamide
CID 2525555
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 3310796
2-[(6-Methyl-2-nitro-3-pyridinyl)oxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3311773
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3421797
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 3599481
4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3915317
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
1-(2,5-Dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4354817

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone (CID 2545955) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is NQHJWGJXNYZRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-9-14(12(2)18(11)13-7-8-13)16(20)10-23-17-6-4-3-5-15(17)19(21)22/h3-6,9,13H,7-8,10H2,1-2H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-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-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 2545955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).