2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C18H19BrN2O4 — CID 56615428

IUPAC2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(N=O)C(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C18H19BrN2O4/c1-10(20-24)11(2)25-16-9-12(7-8-15(16)19)21-17(22)13-5-3-4-6-14(13)18(21)23/h7-11H,3-6H2,1-2H3
InChIKeyOFAYUWNAOMMAOQ-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 56615428) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID56615428
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(N=O)C(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C18H19BrN2O4/c1-10(20-24)11(2)25-16-9-12(7-8-15(16)19)21-17(22)13-5-3-4-6-14(13)18(21)23/h7-11H,3-6H2,1-2H3
InChIKeyOFAYUWNAOMMAOQ-UHFFFAOYSA-N
XLogP4.12
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 56615428) is 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is CC(N=O)C(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br.
What is the InChIKey of 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is OFAYUWNAOMMAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-10(20-24)11(2)25-16-9-12(7-8-15(16)19)21-17(22)13-5-3-4-6-14(13)18(21)23/h7-11H,3-6H2,1-2H3.
What are the key properties of 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 407.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 56615428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).