(4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide

C22H21BrN2 — CID 58197260

IUPAC(4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide
SMILESN#C/N=C1\c2cc(Br)ccc2CC12CCC(Cc1ccccc1)CC2
InChIInChI=1S/C22H21BrN2/c23-19-7-6-18-14-22(21(25-15-24)20(18)13-19)10-8-17(9-11-22)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,14H2/b25-21+
InChIKeyWIXUKJGEGQLGGZ-NJNXFGOHSA-N
MW393.33 g/mol
LogP5.69
Rot. Bonds2

About (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide

(4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide (PubChem CID 58197260) has the molecular formula C22H21BrN2 and a molecular weight of 393.33 g/mol. Its IUPAC name is (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide
PubChem CID58197260
Molecular FormulaC22H21BrN2
Molecular Weight393.33 g/mol
Exact Mass392.09
IUPAC Name(4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide
SMILESN#C/N=C1\c2cc(Br)ccc2CC12CCC(Cc1ccccc1)CC2
InChIInChI=1S/C22H21BrN2/c23-19-7-6-18-14-22(21(25-15-24)20(18)13-19)10-8-17(9-11-22)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,14H2/b25-21+
InChIKeyWIXUKJGEGQLGGZ-NJNXFGOHSA-N
XLogP5.69
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
The IUPAC name of (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide (CID 58197260) is (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide.
What is the SMILES notation for (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
The canonical SMILES for (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide is N#C/N=C1\c2cc(Br)ccc2CC12CCC(Cc1ccccc1)CC2.
What is the InChIKey of (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
The InChIKey is WIXUKJGEGQLGGZ-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H21BrN2/c23-19-7-6-18-14-22(21(25-15-24)20(18)13-19)10-8-17(9-11-22)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,14H2/b25-21+.
What are the key properties of (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide?
(4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide has a molecular weight of 393.33 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-ylidene)cyanamide is sourced from PubChem (CID 58197260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).