1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone

C13H12N2O4 — CID 31393044

IUPAC1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
SMILESCn1cccc1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4/c1-14-8-2-3-12(14)13(16)9-19-11-6-4-10(5-7-11)15(17)18/h2-8H,9H2,1H3
InChIKeyALYRUHCRLHCAPX-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.19
Rot. Bonds5

About 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone

1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone (PubChem CID 31393044) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
PubChem CID31393044
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
SMILESCn1cccc1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4/c1-14-8-2-3-12(14)13(16)9-19-11-6-4-10(5-7-11)15(17)18/h2-8H,9H2,1H3
InChIKeyALYRUHCRLHCAPX-UHFFFAOYSA-N
XLogP2.19
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.19
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

2-(3-ethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 55060707
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 79843601
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7816781
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
1-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625571
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone (CID 31393044) is 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone is Cn1cccc1C(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone?
The InChIKey is ALYRUHCRLHCAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-14-8-2-3-12(14)13(16)9-19-11-6-4-10(5-7-11)15(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone?
1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone has a molecular weight of 260.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 31393044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).