2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile

C10H9BrN2 — CID 130627906

IUPAC2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile
SMILESN#CCN1Cc2cccc(Br)c2C1
InChIInChI=1S/C10H9BrN2/c11-10-3-1-2-8-6-13(5-4-12)7-9(8)10/h1-3H,5-7H2
InChIKeyJSJRZUGESOJDAJ-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.29
Rot. Bonds1

About 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile

2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile (PubChem CID 130627906) has the molecular formula C10H9BrN2 and a molecular weight of 237.10 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile
PubChem CID130627906
Molecular FormulaC10H9BrN2
Molecular Weight237.10 g/mol
Exact Mass235.99
IUPAC Name2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile
SMILESN#CCN1Cc2cccc(Br)c2C1
InChIInChI=1S/C10H9BrN2/c11-10-3-1-2-8-6-13(5-4-12)7-9(8)10/h1-3H,5-7H2
InChIKeyJSJRZUGESOJDAJ-UHFFFAOYSA-N
XLogP2.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile (CID 130627906) is 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile is N#CCN1Cc2cccc(Br)c2C1.
What is the InChIKey of 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile?
The InChIKey is JSJRZUGESOJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2/c11-10-3-1-2-8-6-13(5-4-12)7-9(8)10/h1-3H,5-7H2.
What are the key properties of 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile?
2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile has a molecular weight of 237.10 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetonitrile is sourced from PubChem (CID 130627906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).