1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone

C14H14N2O3 — CID 79106811

IUPAC1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-11(17)13-7-4-9-15(13)10-8-12-5-2-3-6-14(12)16(18)19/h2-7,9H,8,10H2,1H3
InChIKeyCHHISIUVGDBLQR-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.84
Rot. Bonds5

About 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone

1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone (PubChem CID 79106811) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
PubChem CID79106811
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-11(17)13-7-4-9-15(13)10-8-12-5-2-3-6-14(12)16(18)19/h2-7,9H,8,10H2,1H3
InChIKeyCHHISIUVGDBLQR-UHFFFAOYSA-N
XLogP2.84
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
CID 63064038
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
CID 114334265
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
CID 66403859
3-[2-(2-nitrophenyl)ethyl]-1,3-thiazol-2-one
CID 116622699
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
4-fluoro-1-[2-(2-nitrophenyl)ethyl]indole
CID 82783089
ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene
CID 90730072
1-[1-(2-phenoxyethyl)pyrrol-2-yl]ethanone
CID 79107007
1-[1-(2-thiophen-2-ylethyl)pyrrol-2-yl]ethanone
CID 79106807
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone (CID 79106811) is 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone is CC(=O)c1cccn1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone?
The InChIKey is CHHISIUVGDBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-11(17)13-7-4-9-15(13)10-8-12-5-2-3-6-14(12)16(18)19/h2-7,9H,8,10H2,1H3.
What are the key properties of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone?
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone has a molecular weight of 258.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 79106811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).