2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile

C13H10BrNO — CID 83085596

IUPAC2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile
SMILESCOc1ccc2cc(C(Br)C#N)ccc2c1
InChIInChI=1S/C13H10BrNO/c1-16-12-5-4-9-6-11(13(14)8-15)3-2-10(9)7-12/h2-7,13H,1H3
InChIKeyMSHNUDYISCOWJD-UHFFFAOYSA-N
MW276.13 g/mol
LogP3.81
Rot. Bonds2

About 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile

2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile (PubChem CID 83085596) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile
PubChem CID83085596
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile
SMILESCOc1ccc2cc(C(Br)C#N)ccc2c1
InChIInChI=1S/C13H10BrNO/c1-16-12-5-4-9-6-11(13(14)8-15)3-2-10(9)7-12/h2-7,13H,1H3
InChIKeyMSHNUDYISCOWJD-UHFFFAOYSA-N
XLogP3.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
methoxy-(6-methoxynaphthalen-2-yl)methanamine
CID 116947369
amino-(6-methoxynaphthalen-2-yl)methanol
CID 116939708
2-bromo-1-(6-methoxynaphthalen-2-yl)ethanol
CID 116863268
2-(1-bromo-2,2,3,3-tetrafluoropropyl)-6-methoxynaphthalene
CID 79660923
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-2,5-dimethylfuran
CID 63444446
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate
CID 70016122
2-[bromo-(2-methylcyclopentyl)methyl]-6-methoxynaphthalene
CID 107182341
2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
CID 5492450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile?
The IUPAC name of 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile (CID 83085596) is 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile?
The canonical SMILES for 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile is COc1ccc2cc(C(Br)C#N)ccc2c1.
What is the InChIKey of 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile?
The InChIKey is MSHNUDYISCOWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO/c1-16-12-5-4-9-6-11(13(14)8-15)3-2-10(9)7-12/h2-7,13H,1H3.
What are the key properties of 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile?
2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile has a molecular weight of 276.13 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile is sourced from PubChem (CID 83085596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).