1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol

C17H14N2O5 — CID 91899191

IUPAC1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
SMILESCOc1ccc(-n2c(O)cc(-c3ccc([N+](=O)[O-])cc3)c2O)cc1
InChIInChI=1S/C17H14N2O5/c1-24-14-8-6-12(7-9-14)18-16(20)10-15(17(18)21)11-2-4-13(5-3-11)19(22)23/h2-10,20-21H,1H3
InChIKeyGDJHSMLCKYNFLU-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.47
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol

1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol (PubChem CID 91899191) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
PubChem CID91899191
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
SMILESCOc1ccc(-n2c(O)cc(-c3ccc([N+](=O)[O-])cc3)c2O)cc1
InChIInChI=1S/C17H14N2O5/c1-24-14-8-6-12(7-9-14)18-16(20)10-15(17(18)21)11-2-4-13(5-3-11)19(22)23/h2-10,20-21H,1H3
InChIKeyGDJHSMLCKYNFLU-UHFFFAOYSA-N
XLogP3.47
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
2-amino-4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 793424
5-(4-methoxyphenyl)-1-methyl-2,3-bis(4-nitrophenyl)imidazol-1-ium-4-thiolate
CID 177491964
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol
CID 54406443
3-chloro-1-(4-methoxyphenyl)pyrrole-2,5-diol
CID 54573091
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
5-methoxy-1-(4-methoxyphenyl)-3-(4-nitrophenyl)-2-[(E)-2-phenylethenyl]indole
CID 176905162
4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione
CID 10051659

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol (CID 91899191) is 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol is COc1ccc(-n2c(O)cc(-c3ccc([N+](=O)[O-])cc3)c2O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol?
The InChIKey is GDJHSMLCKYNFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-24-14-8-6-12(7-9-14)18-16(20)10-15(17(18)21)11-2-4-13(5-3-11)19(22)23/h2-10,20-21H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol?
1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol has a molecular weight of 326.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol is sourced from PubChem (CID 91899191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).