3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine

C13H18Br2N2O — CID 19781426

IUPAC3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine
SMILESCCN(CC)CC.N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C7H3Br2NO.C6H15N/c8-5-1-4(3-10)2-6(9)7(5)11;1-4-7(5-2)6-3/h1-2,11H;4-6H2,1-3H3
InChIKeyVKAHKQXXBIYWIA-UHFFFAOYSA-N
MW378.11 g/mol
LogP4.14
Rot. Bonds3

About 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine

3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine (PubChem CID 19781426) has the molecular formula C13H18Br2N2O and a molecular weight of 378.11 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine
PubChem CID19781426
Molecular FormulaC13H18Br2N2O
Molecular Weight378.11 g/mol
Exact Mass375.98
IUPAC Name3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine
SMILESCCN(CC)CC.N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C7H3Br2NO.C6H15N/c8-5-1-4(3-10)2-6(9)7(5)11;1-4-7(5-2)6-3/h1-2,11H;4-6H2,1-3H3
InChIKeyVKAHKQXXBIYWIA-UHFFFAOYSA-N
XLogP4.14
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.11
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine?
The IUPAC name of 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine (CID 19781426) is 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine.
What is the SMILES notation for 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine?
The canonical SMILES for 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine is CCN(CC)CC.N#Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine?
The InChIKey is VKAHKQXXBIYWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2NO.C6H15N/c8-5-1-4(3-10)2-6(9)7(5)11;1-4-7(5-2)6-3/h1-2,11H;4-6H2,1-3H3.
What are the key properties of 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine?
3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine has a molecular weight of 378.11 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxybenzonitrile;N,N-diethylethanamine is sourced from PubChem (CID 19781426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).