6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene

C12H12BrNO — CID 168737762

IUPAC6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene
SMILES[C-]#[N+]CC1(C)COCc2ccc(Br)cc21
InChIInChI=1S/C12H12BrNO/c1-12(7-14-2)8-15-6-9-3-4-10(13)5-11(9)12/h3-5H,6-8H2,1H3
InChIKeyFODKWGPHVQECJH-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.16
Rot. Bonds1

About 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene

6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene (PubChem CID 168737762) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene.

Molecular Properties

Compound Name6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene
PubChem CID168737762
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene
SMILES[C-]#[N+]CC1(C)COCc2ccc(Br)cc21
InChIInChI=1S/C12H12BrNO/c1-12(7-14-2)8-15-6-9-3-4-10(13)5-11(9)12/h3-5H,6-8H2,1H3
InChIKeyFODKWGPHVQECJH-UHFFFAOYSA-N
XLogP3.16
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene?
The IUPAC name of 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene (CID 168737762) is 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene.
What is the SMILES notation for 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene?
The canonical SMILES for 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene is [C-]#[N+]CC1(C)COCc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene?
The InChIKey is FODKWGPHVQECJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-12(7-14-2)8-15-6-9-3-4-10(13)5-11(9)12/h3-5H,6-8H2,1H3.
What are the key properties of 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene?
6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene has a molecular weight of 266.14 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(isocyanomethyl)-4-methyl-1,3-dihydroisochromene is sourced from PubChem (CID 168737762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).