3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole

C25H21BrN6O4 — CID 159270454

IUPAC3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole
SMILESCC1=CCC=N1.O=[N+]([O-])c1ccc2c(c1)C(Br)=NC2.O=[N+]([O-])c1ccc2c(c1)C(C1=CCC=N1)=NC2
InChIInChI=1S/C12H9N3O2.C8H5BrN2O2.C5H7N/c16-15(17)9-4-3-8-7-14-12(10(8)6-9)11-2-1-5-13-11;9-8-7-3-6(11(12)13)2-1-5(7)4-10-8;1-5-3-2-4-6-5/h2-6H,1,7H2;1-3H,4H2;3-4H,2H2,1H3
InChIKeyKXQMNBMVWMMVLG-UHFFFAOYSA-N
MW549.39 g/mol
LogP5.87
Rot. Bonds3

About 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole

3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole (PubChem CID 159270454) has the molecular formula C25H21BrN6O4 and a molecular weight of 549.39 g/mol. Its IUPAC name is 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole.

Molecular Properties

Compound Name3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole
PubChem CID159270454
Molecular FormulaC25H21BrN6O4
Molecular Weight549.39 g/mol
Exact Mass548.08
IUPAC Name3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole
SMILESCC1=CCC=N1.O=[N+]([O-])c1ccc2c(c1)C(Br)=NC2.O=[N+]([O-])c1ccc2c(c1)C(C1=CCC=N1)=NC2
InChIInChI=1S/C12H9N3O2.C8H5BrN2O2.C5H7N/c16-15(17)9-4-3-8-7-14-12(10(8)6-9)11-2-1-5-13-11;9-8-7-3-6(11(12)13)2-1-5(7)4-10-8;1-5-3-2-4-6-5/h2-6H,1,7H2;1-3H,4H2;3-4H,2H2,1H3
InChIKeyKXQMNBMVWMMVLG-UHFFFAOYSA-N
XLogP5.87
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.39
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole?
The IUPAC name of 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole (CID 159270454) is 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole.
What is the SMILES notation for 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole?
The canonical SMILES for 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole is CC1=CCC=N1.O=[N+]([O-])c1ccc2c(c1)C(Br)=NC2.O=[N+]([O-])c1ccc2c(c1)C(C1=CCC=N1)=NC2.
What is the InChIKey of 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole?
The InChIKey is KXQMNBMVWMMVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2.C8H5BrN2O2.C5H7N/c16-15(17)9-4-3-8-7-14-12(10(8)6-9)11-2-1-5-13-11;9-8-7-3-6(11(12)13)2-1-5(7)4-10-8;1-5-3-2-4-6-5/h2-6H,1,7H2;1-3H,4H2;3-4H,2H2,1H3.
What are the key properties of 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole?
3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole has a molecular weight of 549.39 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-1H-isoindole;5-methyl-3H-pyrrole;5-nitro-3-(3H-pyrrol-5-yl)-1H-isoindole is sourced from PubChem (CID 159270454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).