7-bromo-4-nitro-2H-isoindol-1-ol

C8H5BrN2O3 — CID 91229575

IUPAC7-bromo-4-nitro-2H-isoindol-1-ol
SMILESO=[N+]([O-])c1ccc(Br)c2c(O)[nH]cc12
InChIInChI=1S/C8H5BrN2O3/c9-5-1-2-6(11(13)14)4-3-10-8(12)7(4)5/h1-3,10,12H
InChIKeyZCWQKUIIQCQKIU-UHFFFAOYSA-N
MW257.04 g/mol
LogP2.54
Rot. Bonds1

About 7-bromo-4-nitro-2H-isoindol-1-ol

7-bromo-4-nitro-2H-isoindol-1-ol (PubChem CID 91229575) has the molecular formula C8H5BrN2O3 and a molecular weight of 257.04 g/mol. Its IUPAC name is 7-bromo-4-nitro-2H-isoindol-1-ol.

Molecular Properties

Compound Name7-bromo-4-nitro-2H-isoindol-1-ol
PubChem CID91229575
Molecular FormulaC8H5BrN2O3
Molecular Weight257.04 g/mol
Exact Mass255.95
IUPAC Name7-bromo-4-nitro-2H-isoindol-1-ol
SMILESO=[N+]([O-])c1ccc(Br)c2c(O)[nH]cc12
InChIInChI=1S/C8H5BrN2O3/c9-5-1-2-6(11(13)14)4-3-10-8(12)7(4)5/h1-3,10,12H
InChIKeyZCWQKUIIQCQKIU-UHFFFAOYSA-N
XLogP2.54
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 52.54
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-nitro-2H-isoindol-1-ol?
The IUPAC name of 7-bromo-4-nitro-2H-isoindol-1-ol (CID 91229575) is 7-bromo-4-nitro-2H-isoindol-1-ol.
What is the SMILES notation for 7-bromo-4-nitro-2H-isoindol-1-ol?
The canonical SMILES for 7-bromo-4-nitro-2H-isoindol-1-ol is O=[N+]([O-])c1ccc(Br)c2c(O)[nH]cc12.
What is the InChIKey of 7-bromo-4-nitro-2H-isoindol-1-ol?
The InChIKey is ZCWQKUIIQCQKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3/c9-5-1-2-6(11(13)14)4-3-10-8(12)7(4)5/h1-3,10,12H.
What are the key properties of 7-bromo-4-nitro-2H-isoindol-1-ol?
7-bromo-4-nitro-2H-isoindol-1-ol has a molecular weight of 257.04 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-nitro-2H-isoindol-1-ol is sourced from PubChem (CID 91229575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).