2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile

C12H9BrN2O — CID 69137733

IUPAC2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile
SMILESN#CCOc1ccc2cc(N)ccc2c1Br
InChIInChI=1S/C12H9BrN2O/c13-12-10-3-2-9(15)7-8(10)1-4-11(12)16-6-5-14/h1-4,7H,6,15H2
InChIKeyQPDRJULHAOPXHD-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.09
Rot. Bonds2

About 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile

2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile (PubChem CID 69137733) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile
PubChem CID69137733
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile
SMILESN#CCOc1ccc2cc(N)ccc2c1Br
InChIInChI=1S/C12H9BrN2O/c13-12-10-3-2-9(15)7-8(10)1-4-11(12)16-6-5-14/h1-4,7H,6,15H2
InChIKeyQPDRJULHAOPXHD-UHFFFAOYSA-N
XLogP3.09
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile?
The IUPAC name of 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile (CID 69137733) is 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile.
What is the SMILES notation for 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile?
The canonical SMILES for 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile is N#CCOc1ccc2cc(N)ccc2c1Br.
What is the InChIKey of 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile?
The InChIKey is QPDRJULHAOPXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c13-12-10-3-2-9(15)7-8(10)1-4-11(12)16-6-5-14/h1-4,7H,6,15H2.
What are the key properties of 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile?
2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile has a molecular weight of 277.12 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-1-bromonaphthalen-2-yl)oxyacetonitrile is sourced from PubChem (CID 69137733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).