(Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine

C20H17BrN2 — CID 58197256

IUPAC(Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine
SMILES[C-]#[N+]/N=C1\c2cc(Br)ccc2CC12CCc1ccccc1CC2
InChIInChI=1S/C20H17BrN2/c1-22-23-19-18-12-17(21)7-6-16(18)13-20(19)10-8-14-4-2-3-5-15(14)9-11-20/h2-7,12H,8-11,13H2/b23-19+
InChIKeyDXSKKSRLONVHEK-FCDQGJHFSA-N
MW365.27 g/mol
LogP5.19
Rot. Bonds

About (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine

(Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine (PubChem CID 58197256) has the molecular formula C20H17BrN2 and a molecular weight of 365.27 g/mol. Its IUPAC name is (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine.

Molecular Properties

Compound Name(Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine
PubChem CID58197256
Molecular FormulaC20H17BrN2
Molecular Weight365.27 g/mol
Exact Mass364.06
IUPAC Name(Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine
SMILES[C-]#[N+]/N=C1\c2cc(Br)ccc2CC12CCc1ccccc1CC2
InChIInChI=1S/C20H17BrN2/c1-22-23-19-18-12-17(21)7-6-16(18)13-20(19)10-8-14-4-2-3-5-15(14)9-11-20/h2-7,12H,8-11,13H2/b23-19+
InChIKeyDXSKKSRLONVHEK-FCDQGJHFSA-N
XLogP5.19
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine?
The IUPAC name of (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine (CID 58197256) is (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine.
What is the SMILES notation for (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine?
The canonical SMILES for (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine is [C-]#[N+]/N=C1\c2cc(Br)ccc2CC12CCc1ccccc1CC2.
What is the InChIKey of (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine?
The InChIKey is DXSKKSRLONVHEK-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H17BrN2/c1-22-23-19-18-12-17(21)7-6-16(18)13-20(19)10-8-14-4-2-3-5-15(14)9-11-20/h2-7,12H,8-11,13H2/b23-19+.
What are the key properties of (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine?
(Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine has a molecular weight of 365.27 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-bromo-N-isocyanospiro[3H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-1-imine is sourced from PubChem (CID 58197256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).