2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile

C10H2Br4N2O2 — CID 44590797

IUPAC2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile
SMILESN#CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C10H2Br4N2O2/c11-5-3-4(6(12)8(14)7(5)13)10(18)16(2-1-15)9(3)17/h2H2
InChIKeyOWHAACMVQCQSEU-UHFFFAOYSA-N
MW501.75 g/mol
LogP3.86
Rot. Bonds1

About 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile

2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile (PubChem CID 44590797) has the molecular formula C10H2Br4N2O2 and a molecular weight of 501.75 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile
PubChem CID44590797
Molecular FormulaC10H2Br4N2O2
Molecular Weight501.75 g/mol
Exact Mass497.68
IUPAC Name2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile
SMILESN#CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C10H2Br4N2O2/c11-5-3-4(6(12)8(14)7(5)13)10(18)16(2-1-15)9(3)17/h2H2
InChIKeyOWHAACMVQCQSEU-UHFFFAOYSA-N
XLogP3.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.75
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile?
The IUPAC name of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile (CID 44590797) is 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile?
The canonical SMILES for 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile is N#CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile?
The InChIKey is OWHAACMVQCQSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Br4N2O2/c11-5-3-4(6(12)8(14)7(5)13)10(18)16(2-1-15)9(3)17/h2H2.
What are the key properties of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile?
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile has a molecular weight of 501.75 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)acetonitrile is sourced from PubChem (CID 44590797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).