1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol

C11H10N2O4 — CID 90709675

IUPAC1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
SMILESO=[N+]([O-])c1cccc(Cn2c(O)ccc2O)c1
InChIInChI=1S/C11H10N2O4/c14-10-4-5-11(15)12(10)7-8-2-1-3-9(6-8)13(16)17/h1-6,14-15H,7H2
InChIKeyRRKJBNGZIZHXHW-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.86
Rot. Bonds3

About 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol

1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol (PubChem CID 90709675) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
PubChem CID90709675
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
SMILESO=[N+]([O-])c1cccc(Cn2c(O)ccc2O)c1
InChIInChI=1S/C11H10N2O4/c14-10-4-5-11(15)12(10)7-8-2-1-3-9(6-8)13(16)17/h1-6,14-15H,7H2
InChIKeyRRKJBNGZIZHXHW-UHFFFAOYSA-N
XLogP1.86
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.86
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

3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
2,7-dibromo-9-[(3-nitrophenyl)methyl]carbazole
CID 134281193
sodium 2-(3-nitrophenyl)acetate
CID 20571503
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 57315869
1-[(3-nitrophenyl)methyl]-3H-imidazo[4,5-b]pyridin-2-one
CID 83290800
CID 157363920
CID 157363920
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol (CID 90709675) is 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol is O=[N+]([O-])c1cccc(Cn2c(O)ccc2O)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol?
The InChIKey is RRKJBNGZIZHXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-10-4-5-11(15)12(10)7-8-2-1-3-9(6-8)13(16)17/h1-6,14-15H,7H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol?
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol has a molecular weight of 234.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 90709675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).