2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile

C22H20BrClN2O — CID 164583581

IUPAC2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
SMILESCOc1ccc2c(c1)C=C(Br)C21CCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H20BrClN2O/c1-27-18-5-6-19-15(11-18)12-20(23)22(19)9-7-21(14-25,8-10-22)26-17-4-2-3-16(24)13-17/h2-6,11-13,26H,7-10H2,1H3
InChIKeyOCUSMXGFGNCOFG-UHFFFAOYSA-N
MW443.77 g/mol
LogP6.28
Rot. Bonds3

About 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile

2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile (PubChem CID 164583581) has the molecular formula C22H20BrClN2O and a molecular weight of 443.77 g/mol. Its IUPAC name is 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile.

Molecular Properties

Compound Name2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
PubChem CID164583581
Molecular FormulaC22H20BrClN2O
Molecular Weight443.77 g/mol
Exact Mass442.04
IUPAC Name2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
SMILESCOc1ccc2c(c1)C=C(Br)C21CCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H20BrClN2O/c1-27-18-5-6-19-15(11-18)12-20(23)22(19)9-7-21(14-25,8-10-22)26-17-4-2-3-16(24)13-17/h2-6,11-13,26H,7-10H2,1H3
InChIKeyOCUSMXGFGNCOFG-UHFFFAOYSA-N
XLogP6.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.77
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164582193
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088439
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
2'-bromo-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-one
CID 164583447
2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999180
4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
CID 65075260
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
CID 65088959
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 175770083

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile?
The IUPAC name of 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile (CID 164583581) is 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile.
What is the SMILES notation for 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile?
The canonical SMILES for 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile is COc1ccc2c(c1)C=C(Br)C21CCC(C#N)(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile?
The InChIKey is OCUSMXGFGNCOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O/c1-27-18-5-6-19-15(11-18)12-20(23)22(19)9-7-21(14-25,8-10-22)26-17-4-2-3-16(24)13-17/h2-6,11-13,26H,7-10H2,1H3.
What are the key properties of 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile?
2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile has a molecular weight of 443.77 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile is sourced from PubChem (CID 164583581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).