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

C11H9ClN2O4 — CID 54406443

IUPAC3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)cc(CCl)c2O)cc1
InChIInChI=1S/C11H9ClN2O4/c12-6-7-5-10(15)13(11(7)16)8-1-3-9(4-2-8)14(17)18/h1-5,15-16H,6H2
InChIKeyVRAMWMCKRHJQIB-UHFFFAOYSA-N
MW268.66 g/mol
LogP2.54
Rot. Bonds3

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

3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol (PubChem CID 54406443) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol
PubChem CID54406443
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Name3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)cc(CCl)c2O)cc1
InChIInChI=1S/C11H9ClN2O4/c12-6-7-5-10(15)13(11(7)16)8-1-3-9(4-2-8)14(17)18/h1-5,15-16H,6H2
InChIKeyVRAMWMCKRHJQIB-UHFFFAOYSA-N
XLogP2.54
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol?
The IUPAC name of 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol (CID 54406443) is 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol?
The canonical SMILES for 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol is O=[N+]([O-])c1ccc(-n2c(O)cc(CCl)c2O)cc1.
What is the InChIKey of 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol?
The InChIKey is VRAMWMCKRHJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c12-6-7-5-10(15)13(11(7)16)8-1-3-9(4-2-8)14(17)18/h1-5,15-16H,6H2.
What are the key properties of 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol?
3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol has a molecular weight of 268.66 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(4-nitrophenyl)pyrrole-2,5-diol is sourced from PubChem (CID 54406443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).