2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile

C10H6BrNO — CID 18790631

IUPAC2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile
SMILESN#Cc1cccc2c1CC(Br)C2=O
InChIInChI=1S/C10H6BrNO/c11-9-4-8-6(5-12)2-1-3-7(8)10(9)13/h1-3,9H,4H2
InChIKeyYZSMVVFSXZLDEG-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.06
Rot. Bonds

About 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile

2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile (PubChem CID 18790631) has the molecular formula C10H6BrNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile
PubChem CID18790631
Molecular FormulaC10H6BrNO
Molecular Weight236.07 g/mol
Exact Mass234.96
IUPAC Name2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile
SMILESN#Cc1cccc2c1CC(Br)C2=O
InChIInChI=1S/C10H6BrNO/c11-9-4-8-6(5-12)2-1-3-7(8)10(9)13/h1-3,9H,4H2
InChIKeyYZSMVVFSXZLDEG-UHFFFAOYSA-N
XLogP2.06
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile?
The IUPAC name of 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile (CID 18790631) is 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile.
What is the SMILES notation for 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile?
The canonical SMILES for 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile is N#Cc1cccc2c1CC(Br)C2=O.
What is the InChIKey of 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile?
The InChIKey is YZSMVVFSXZLDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO/c11-9-4-8-6(5-12)2-1-3-7(8)10(9)13/h1-3,9H,4H2.
What are the key properties of 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile?
2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile has a molecular weight of 236.07 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 18790631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).