3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole

C12H9ClN2O2 — CID 66550171

IUPAC3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole
SMILESC=Cn1cc(-c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN2O2/c1-2-14-7-10(12(8-14)15(16)17)9-5-3-4-6-11(9)13/h2-8H,1H2
InChIKeyUVHJOUMWBXHBQD-UHFFFAOYSA-N
MW248.67 g/mol
LogP3.82
Rot. Bonds3

About 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole

3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole (PubChem CID 66550171) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole
PubChem CID66550171
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole
SMILESC=Cn1cc(-c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN2O2/c1-2-14-7-10(12(8-14)15(16)17)9-5-3-4-6-11(9)13/h2-8H,1H2
InChIKeyUVHJOUMWBXHBQD-UHFFFAOYSA-N
XLogP3.82
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethenyl-3-(4-methylphenyl)-4-nitropyrrole
CID 66549948
4-bromo-1-(2-chlorophenyl)-2-nitrobenzene
CID 147124448
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
CID 177075922
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile
CID 18548818
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
2-chlorophenol;2-nitrophenol
CID 23467444
3-(2-chlorophenyl)-5-ethyl-2-nitrothiophene
CID 57025516

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole?
The IUPAC name of 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole (CID 66550171) is 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole.
What is the SMILES notation for 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole?
The canonical SMILES for 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole is C=Cn1cc(-c2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole?
The InChIKey is UVHJOUMWBXHBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-2-14-7-10(12(8-14)15(16)17)9-5-3-4-6-11(9)13/h2-8H,1H2.
What are the key properties of 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole?
3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole has a molecular weight of 248.67 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-ethenyl-4-nitropyrrole is sourced from PubChem (CID 66550171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).