2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole

C16H14N4O4 — CID 139122547

IUPAC2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole
SMILESCC(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H14N4O4/c1-16(14-4-2-6-17-14,15-5-3-7-18-15)11-8-12(19(21)22)10-13(9-11)20(23)24/h2-10,17-18H,1H3
InChIKeyGIYAAQWVJGRGDK-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.51
Rot. Bonds5

About 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole

2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole (PubChem CID 139122547) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole
PubChem CID139122547
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole
SMILESCC(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H14N4O4/c1-16(14-4-2-6-17-14,15-5-3-7-18-15)11-8-12(19(21)22)10-13(9-11)20(23)24/h2-10,17-18H,1H3
InChIKeyGIYAAQWVJGRGDK-UHFFFAOYSA-N
XLogP3.51
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
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

3-(2-aminopropan-2-yl)-5-nitrophenol
CID 159389626
1-nitro-3,5-bis(trichloromethyl)benzene
CID 629531
azane;2-nitro-1H-pyrrole
CID 172724090
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
tris(3,5-dinitrophenol);samarium
CID 10818480
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375
1-nitro-3-(trichloromethyl)benzene
CID 2777269
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole?
The IUPAC name of 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole (CID 139122547) is 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole.
What is the SMILES notation for 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole?
The canonical SMILES for 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole is CC(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole?
The InChIKey is GIYAAQWVJGRGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-16(14-4-2-6-17-14,15-5-3-7-18-15)11-8-12(19(21)22)10-13(9-11)20(23)24/h2-10,17-18H,1H3.
What are the key properties of 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole?
2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole has a molecular weight of 326.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dinitrophenyl)-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrole is sourced from PubChem (CID 139122547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).