(6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide

C20H17BrN2 — CID 58197950

IUPAC(6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide
SMILESN#C/N=C1\c2cc(Br)ccc2CC12CCc1ccccc1CC2
InChIInChI=1S/C20H17BrN2/c21-17-6-5-16-12-20(19(23-13-22)18(16)11-17)9-7-14-3-1-2-4-15(14)8-10-20/h1-6,11H,7-10,12H2/b23-19+
InChIKeyXPUKSEWCOGRQQM-FCDQGJHFSA-N
MW365.27 g/mol
LogP4.84
Rot. Bonds

About (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide

(6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide (PubChem CID 58197950) has the molecular formula C20H17BrN2 and a molecular weight of 365.27 g/mol. Its IUPAC name is (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide.

Molecular Properties

Compound Name(6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide
PubChem CID58197950
Molecular FormulaC20H17BrN2
Molecular Weight365.27 g/mol
Exact Mass364.06
IUPAC Name(6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide
SMILESN#C/N=C1\c2cc(Br)ccc2CC12CCc1ccccc1CC2
InChIInChI=1S/C20H17BrN2/c21-17-6-5-16-12-20(19(23-13-22)18(16)11-17)9-7-14-3-1-2-4-15(14)8-10-20/h1-6,11H,7-10,12H2/b23-19+
InChIKeyXPUKSEWCOGRQQM-FCDQGJHFSA-N
XLogP4.84
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.84
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 (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide?
The IUPAC name of (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide (CID 58197950) is (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide.
What is the SMILES notation for (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide?
The canonical SMILES for (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide is N#C/N=C1\c2cc(Br)ccc2CC12CCc1ccccc1CC2.
What is the InChIKey of (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide?
The InChIKey is XPUKSEWCOGRQQM-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H17BrN2/c21-17-6-5-16-12-20(19(23-13-22)18(16)11-17)9-7-14-3-1-2-4-15(14)8-10-20/h1-6,11H,7-10,12H2/b23-19+.
What are the key properties of (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide?
(6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide has a molecular weight of 365.27 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-ylidene)cyanamide is sourced from PubChem (CID 58197950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).