2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile

C21H18BrClN2 — CID 164582193

IUPAC2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
SMILESN#CC1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1ccccc12
InChIInChI=1S/C21H18BrClN2/c22-19-12-15-4-1-2-7-18(15)21(19)10-8-20(14-24,9-11-21)25-17-6-3-5-16(23)13-17/h1-7,12-13,25H,8-11H2
InChIKeyKXFLNPTYZMXLGC-UHFFFAOYSA-N
MW413.75 g/mol
LogP6.28
Rot. Bonds2

About 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile

2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile (PubChem CID 164582193) has the molecular formula C21H18BrClN2 and a molecular weight of 413.75 g/mol. Its IUPAC name is 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile.

Molecular Properties

Compound Name2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
PubChem CID164582193
Molecular FormulaC21H18BrClN2
Molecular Weight413.75 g/mol
Exact Mass412.03
IUPAC Name2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
SMILESN#CC1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1ccccc12
InChIInChI=1S/C21H18BrClN2/c22-19-12-15-4-1-2-7-18(15)21(19)10-8-20(14-24,9-11-21)25-17-6-3-5-16(23)13-17/h1-7,12-13,25H,8-11H2
InChIKeyKXFLNPTYZMXLGC-UHFFFAOYSA-N
XLogP6.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.75
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164583581
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088439
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 175770083
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
CID 65088959
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524433
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile
CID 23298898
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile?
The IUPAC name of 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile (CID 164582193) is 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile.
What is the SMILES notation for 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile?
The canonical SMILES for 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile is N#CC1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1ccccc12.
What is the InChIKey of 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile?
The InChIKey is KXFLNPTYZMXLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2/c22-19-12-15-4-1-2-7-18(15)21(19)10-8-20(14-24,9-11-21)25-17-6-3-5-16(23)13-17/h1-7,12-13,25H,8-11H2.
What are the key properties of 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile?
2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile has a molecular weight of 413.75 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile is sourced from PubChem (CID 164582193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).