2,3-dinitrophenol;2-phenyl-1H-pyrrole

C16H13N3O5 — CID 157436478

IUPAC2,3-dinitrophenol;2-phenyl-1H-pyrrole
SMILESO=[N+]([O-])c1cccc(O)c1[N+](=O)[O-].c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C10H9N.C6H4N2O5/c1-2-5-9(6-3-1)10-7-4-8-11-10;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-8,11H;1-3,9H
InChIKeyBRDXERYCLFLLKN-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.89
Rot. Bonds3

About 2,3-dinitrophenol;2-phenyl-1H-pyrrole

2,3-dinitrophenol;2-phenyl-1H-pyrrole (PubChem CID 157436478) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2,3-dinitrophenol;2-phenyl-1H-pyrrole.

Molecular Properties

Compound Name2,3-dinitrophenol;2-phenyl-1H-pyrrole
PubChem CID157436478
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name2,3-dinitrophenol;2-phenyl-1H-pyrrole
SMILESO=[N+]([O-])c1cccc(O)c1[N+](=O)[O-].c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C10H9N.C6H4N2O5/c1-2-5-9(6-3-1)10-7-4-8-11-10;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-8,11H;1-3,9H
InChIKeyBRDXERYCLFLLKN-UHFFFAOYSA-N
XLogP3.89
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-dinitrophenol;1H-pyrrole
CID 141490929
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
sodium;hydride;3-nitro-2-phenylphenol
CID 175105710
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
2-(2,3-dinitroanilino)phenol
CID 174683921
3,4,5-trinitro-2-phenylphenol
CID 87364984
hydrazine;1,2,3-trinitrobenzene
CID 174855794
7-nitro-1H-indole;2-nitrophenol
CID 159038784
4-nitro-2-phenyl-1H-indole
CID 14960157
disodium;hydride;2-nitrophenol
CID 174745512
methanol;2-nitrophenol
CID 157303764

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrophenol;2-phenyl-1H-pyrrole?
The IUPAC name of 2,3-dinitrophenol;2-phenyl-1H-pyrrole (CID 157436478) is 2,3-dinitrophenol;2-phenyl-1H-pyrrole.
What is the SMILES notation for 2,3-dinitrophenol;2-phenyl-1H-pyrrole?
The canonical SMILES for 2,3-dinitrophenol;2-phenyl-1H-pyrrole is O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-].c1ccc(-c2ccc[nH]2)cc1.
What is the InChIKey of 2,3-dinitrophenol;2-phenyl-1H-pyrrole?
The InChIKey is BRDXERYCLFLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C6H4N2O5/c1-2-5-9(6-3-1)10-7-4-8-11-10;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-8,11H;1-3,9H.
What are the key properties of 2,3-dinitrophenol;2-phenyl-1H-pyrrole?
2,3-dinitrophenol;2-phenyl-1H-pyrrole has a molecular weight of 327.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrophenol;2-phenyl-1H-pyrrole is sourced from PubChem (CID 157436478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).