5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile

C11H7BrN2O — CID 82884243

IUPAC5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(N=C=O)CCc2cc(Br)ccc21
InChIInChI=1S/C11H7BrN2O/c12-9-1-2-10-8(5-9)3-4-11(10,6-13)14-7-15/h1-2,5H,3-4H2
InChIKeySXEINSOYTLMSCI-UHFFFAOYSA-N
MW263.09 g/mol
LogP2.45
Rot. Bonds1

About 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile

5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile (PubChem CID 82884243) has the molecular formula C11H7BrN2O and a molecular weight of 263.09 g/mol. Its IUPAC name is 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile
PubChem CID82884243
Molecular FormulaC11H7BrN2O
Molecular Weight263.09 g/mol
Exact Mass261.97
IUPAC Name5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(N=C=O)CCc2cc(Br)ccc21
InChIInChI=1S/C11H7BrN2O/c12-9-1-2-10-8(5-9)3-4-11(10,6-13)14-7-15/h1-2,5H,3-4H2
InChIKeySXEINSOYTLMSCI-UHFFFAOYSA-N
XLogP2.45
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
2-amino-6-bromo-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 63630629
5-bromo-1-(4-chlorophenyl)-2,3-dihydroindene-1-carbonitrile
CID 174509333
(5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite
CID 146633603
6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 63632235
4-isocyanato-1,3-dihydroisochromene-4-carbonitrile
CID 107150442
6-bromospiro[1,2-dihydroindene-3,1'-cyclopropane];ethane
CID 145339117
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
7-bromo-3,3,4,4-tetramethyl-1,2-dihydronaphthalene
CID 175335793
(1S)-1-amino-5-bromo-2,3-dihydroindene-1-carboxylic acid
CID 118956982
1-(4-bromo-2-fluorophenyl)cyclopropane-1-carbonitrile
CID 58762329

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile (CID 82884243) is 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile is N#CC1(N=C=O)CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
The InChIKey is SXEINSOYTLMSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O/c12-9-1-2-10-8(5-9)3-4-11(10,6-13)14-7-15/h1-2,5H,3-4H2.
What are the key properties of 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile has a molecular weight of 263.09 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-isocyanato-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 82884243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).