3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile

C18H12BrNO — CID 60623214

IUPAC3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc3ccccc3c2Br)c1
InChIInChI=1S/C18H12BrNO/c19-18-16-7-2-1-6-15(16)8-9-17(18)21-12-14-5-3-4-13(10-14)11-20/h1-10H,12H2
InChIKeyVQCOOGPSNAZTSN-UHFFFAOYSA-N
MW338.20 g/mol
LogP5.05
Rot. Bonds3

About 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile

3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile (PubChem CID 60623214) has the molecular formula C18H12BrNO and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
PubChem CID60623214
Molecular FormulaC18H12BrNO
Molecular Weight338.20 g/mol
Exact Mass337.01
IUPAC Name3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc3ccccc3c2Br)c1
InChIInChI=1S/C18H12BrNO/c19-18-16-7-2-1-6-15(16)8-9-17(18)21-12-14-5-3-4-13(10-14)11-20/h1-10H,12H2
InChIKeyVQCOOGPSNAZTSN-UHFFFAOYSA-N
XLogP5.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.20
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride
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Frequently Asked Questions

What is the IUPAC name of 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile (CID 60623214) is 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile is N#Cc1cccc(COc2ccc3ccccc3c2Br)c1.
What is the InChIKey of 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile?
The InChIKey is VQCOOGPSNAZTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO/c19-18-16-7-2-1-6-15(16)8-9-17(18)21-12-14-5-3-4-13(10-14)11-20/h1-10H,12H2.
What are the key properties of 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile?
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile has a molecular weight of 338.20 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 60623214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).