(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine

C20H17BrN2O — CID 123218744

IUPAC(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine
SMILES[C-]#[N+]/N=C1\CC2(CCCc3ccccc3C2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H17BrN2O/c1-22-23-18-13-20(24-19-9-8-16(21)11-17(18)19)10-4-7-14-5-2-3-6-15(14)12-20/h2-3,5-6,8-9,11H,4,7,10,12-13H2/b23-18+
InChIKeyOWBGOFGCUJBIKM-PTGBLXJZSA-N
MW381.27 g/mol
LogP5.17
Rot. Bonds

About (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine

(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine (PubChem CID 123218744) has the molecular formula C20H17BrN2O and a molecular weight of 381.27 g/mol. Its IUPAC name is (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine.

Molecular Properties

Compound Name(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine
PubChem CID123218744
Molecular FormulaC20H17BrN2O
Molecular Weight381.27 g/mol
Exact Mass380.05
IUPAC Name(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine
SMILES[C-]#[N+]/N=C1\CC2(CCCc3ccccc3C2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H17BrN2O/c1-22-23-18-13-20(24-19-9-8-16(21)11-17(18)19)10-4-7-14-5-2-3-6-15(14)12-20/h2-3,5-6,8-9,11H,4,7,10,12-13H2/b23-18+
InChIKeyOWBGOFGCUJBIKM-PTGBLXJZSA-N
XLogP5.17
TPSA25.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine
CID 76782575
6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
[6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58424513
6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one
CID 58424216
CID 58424324
CID 58424324
(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide
CID 87380325
7-bromospiro[3,4-dihydrochromene-2,1'-cyclohexane]
CID 164899375
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
5-bromo-3-methylidenespiro[1H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]
CID 118592324
spiro[2,5-dihydro-1H-3-benzoxepine-4,1'-cyclohexane]
CID 86182652
6-bromo-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760356
6'-bromospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
CID 58197583

Frequently Asked Questions

What is the IUPAC name of (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine?
The IUPAC name of (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine (CID 123218744) is (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine.
What is the SMILES notation for (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine?
The canonical SMILES for (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine is [C-]#[N+]/N=C1\CC2(CCCc3ccccc3C2)Oc2ccc(Br)cc21.
What is the InChIKey of (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine?
The InChIKey is OWBGOFGCUJBIKM-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H17BrN2O/c1-22-23-18-13-20(24-19-9-8-16(21)11-17(18)19)10-4-7-14-5-2-3-6-15(14)12-20/h2-3,5-6,8-9,11H,4,7,10,12-13H2/b23-18+.
What are the key properties of (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine?
(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine has a molecular weight of 381.27 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine is sourced from PubChem (CID 123218744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).