2-bromo-1-isocyanonaphthalene

C11H6BrN — CID 156656042

IUPAC2-bromo-1-isocyanonaphthalene
SMILES[C-]#[N+]c1c(Br)ccc2ccccc12
InChIInChI=1S/C11H6BrN/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H
InChIKeyJRWHENBKMDDISJ-UHFFFAOYSA-N
MW232.08 g/mol
LogP4.15
Rot. Bonds

About 2-bromo-1-isocyanonaphthalene

2-bromo-1-isocyanonaphthalene (PubChem CID 156656042) has the molecular formula C11H6BrN and a molecular weight of 232.08 g/mol. Its IUPAC name is 2-bromo-1-isocyanonaphthalene.

Molecular Properties

Compound Name2-bromo-1-isocyanonaphthalene
PubChem CID156656042
Molecular FormulaC11H6BrN
Molecular Weight232.08 g/mol
Exact Mass230.97
IUPAC Name2-bromo-1-isocyanonaphthalene
SMILES[C-]#[N+]c1c(Br)ccc2ccccc12
InChIInChI=1S/C11H6BrN/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H
InChIKeyJRWHENBKMDDISJ-UHFFFAOYSA-N
XLogP4.15
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromonaphthalen-1-amine
CID 10889478
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
2-bromo-1-naphthalen-1-ylnaphthalene
CID 620109
1,4-dibromonaphthalene
CID 162208061
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
2-bromonaphthalen-1-ol;methoxymethane
CID 174734204
1,2-dibromopicene
CID 90833242
6-bromochrysene
CID 3014563
2-(2-bromonaphthalen-1-yl)phenol
CID 122642120
2-bromonaphthalene-1-sulfonate
CID 4608658

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-isocyanonaphthalene?
The IUPAC name of 2-bromo-1-isocyanonaphthalene (CID 156656042) is 2-bromo-1-isocyanonaphthalene.
What is the SMILES notation for 2-bromo-1-isocyanonaphthalene?
The canonical SMILES for 2-bromo-1-isocyanonaphthalene is [C-]#[N+]c1c(Br)ccc2ccccc12.
What is the InChIKey of 2-bromo-1-isocyanonaphthalene?
The InChIKey is JRWHENBKMDDISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H.
What are the key properties of 2-bromo-1-isocyanonaphthalene?
2-bromo-1-isocyanonaphthalene has a molecular weight of 232.08 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-isocyanonaphthalene is sourced from PubChem (CID 156656042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).