6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine

C20H17BrN2O2 — CID 76782575

IUPAC6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine
SMILES[C-]#[N+]N=C1CC2(CCOCC2)Oc2ccc(-c3cccc(Br)c3)cc21
InChIInChI=1S/C20H17BrN2O2/c1-22-23-18-13-20(7-9-24-10-8-20)25-19-6-5-15(12-17(18)19)14-3-2-4-16(21)11-14/h2-6,11-12H,7-10,13H2
InChIKeyGKMYYGVJGYLICX-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.07
Rot. Bonds1

About 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine

6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine (PubChem CID 76782575) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine.

Molecular Properties

Compound Name6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine
PubChem CID76782575
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine
SMILES[C-]#[N+]N=C1CC2(CCOCC2)Oc2ccc(-c3cccc(Br)c3)cc21
InChIInChI=1S/C20H17BrN2O2/c1-22-23-18-13-20(7-9-24-10-8-20)25-19-6-5-15(12-17(18)19)14-3-2-4-16(21)11-14/h2-6,11-12H,7-10,13H2
InChIKeyGKMYYGVJGYLICX-UHFFFAOYSA-N
XLogP5.07
TPSA35.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-6-bromo-N-isocyanospiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-imine
CID 123218744
[6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58424513
7-bromospiro[3H-chromene-2,4'-oxane]-4-one
CID 59898676
[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide
CID 58424642
8-bromospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-4-one
CID 163323537
(NE)-N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfonamide
CID 87380325
CID 70239857
CID 70239857
6-bromospiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one;(3-cyanophenyl)boronic acid;6-(3-isocyanophenyl)spiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one
CID 158615286
1-bromo-3-phenylbenzene
CID 16449
CID 58424052
CID 58424052
6-(3-isocyanophenyl)spiro[3H-indene-2,4'-oxane]-1-one
CID 58198220
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 126764180

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine?
The IUPAC name of 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine (CID 76782575) is 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine.
What is the SMILES notation for 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine?
The canonical SMILES for 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine is [C-]#[N+]N=C1CC2(CCOCC2)Oc2ccc(-c3cccc(Br)c3)cc21.
What is the InChIKey of 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine?
The InChIKey is GKMYYGVJGYLICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-22-23-18-13-20(7-9-24-10-8-20)25-19-6-5-15(12-17(18)19)14-3-2-4-16(21)11-14/h2-6,11-12H,7-10,13H2.
What are the key properties of 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine?
6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine has a molecular weight of 397.27 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine is sourced from PubChem (CID 76782575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).