2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile

C14H12BrNO2 — CID 21494940

IUPAC2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile
SMILESCOc1ccc2cc(C(C)(O)C#N)ccc2c1Br
InChIInChI=1S/C14H12BrNO2/c1-14(17,8-16)10-4-5-11-9(7-10)3-6-12(18-2)13(11)15/h3-7,17H,1-2H3
InChIKeyAYBAAYUHMZDDRK-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.34
Rot. Bonds2

About 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile

2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile (PubChem CID 21494940) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile.

Molecular Properties

Compound Name2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile
PubChem CID21494940
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile
SMILESCOc1ccc2cc(C(C)(O)C#N)ccc2c1Br
InChIInChI=1S/C14H12BrNO2/c1-14(17,8-16)10-4-5-11-9(7-10)3-6-12(18-2)13(11)15/h3-7,17H,1-2H3
InChIKeyAYBAAYUHMZDDRK-UHFFFAOYSA-N
XLogP3.34
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile?
The IUPAC name of 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile (CID 21494940) is 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile.
What is the SMILES notation for 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile?
The canonical SMILES for 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile is COc1ccc2cc(C(C)(O)C#N)ccc2c1Br.
What is the InChIKey of 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile?
The InChIKey is AYBAAYUHMZDDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-14(17,8-16)10-4-5-11-9(7-10)3-6-12(18-2)13(11)15/h3-7,17H,1-2H3.
What are the key properties of 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile?
2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile has a molecular weight of 306.16 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-methoxynaphthalen-2-yl)-2-hydroxypropanenitrile is sourced from PubChem (CID 21494940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).