5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene

C12H12BrNO — CID 117419064

IUPAC5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
SMILESO=C=NCc1cc(Br)c2c(c1)CCCC2
InChIInChI=1S/C12H12BrNO/c13-12-6-9(7-14-8-15)5-10-3-1-2-4-11(10)12/h5-6H,1-4,7H2
InChIKeyCUYNMRRSILVLDE-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.16
Rot. Bonds2

About 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene

5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 117419064) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID117419064
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
SMILESO=C=NCc1cc(Br)c2c(c1)CCCC2
InChIInChI=1S/C12H12BrNO/c13-12-6-9(7-14-8-15)5-10-3-1-2-4-11(10)12/h5-6H,1-4,7H2
InChIKeyCUYNMRRSILVLDE-UHFFFAOYSA-N
XLogP3.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene (CID 117419064) is 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene is O=C=NCc1cc(Br)c2c(c1)CCCC2.
What is the InChIKey of 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is CUYNMRRSILVLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-12-6-9(7-14-8-15)5-10-3-1-2-4-11(10)12/h5-6H,1-4,7H2.
What are the key properties of 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene?
5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 266.14 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 117419064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).