2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile

C11H11Br2NO3 — CID 11439946

IUPAC2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile
SMILESCOCOc1c(CC#N)cc(Br)c(OC)c1Br
InChIInChI=1S/C11H11Br2NO3/c1-15-6-17-10-7(3-4-14)5-8(12)11(16-2)9(10)13/h5H,3,6H2,1-2H3
InChIKeyPLRJOMCOTNQJMM-UHFFFAOYSA-N
MW365.02 g/mol
LogP3.27
Rot. Bonds5

About 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile

2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile (PubChem CID 11439946) has the molecular formula C11H11Br2NO3 and a molecular weight of 365.02 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile
PubChem CID11439946
Molecular FormulaC11H11Br2NO3
Molecular Weight365.02 g/mol
Exact Mass362.91
IUPAC Name2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile
SMILESCOCOc1c(CC#N)cc(Br)c(OC)c1Br
InChIInChI=1S/C11H11Br2NO3/c1-15-6-17-10-7(3-4-14)5-8(12)11(16-2)9(10)13/h5H,3,6H2,1-2H3
InChIKeyPLRJOMCOTNQJMM-UHFFFAOYSA-N
XLogP3.27
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.02
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile (CID 11439946) is 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile is COCOc1c(CC#N)cc(Br)c(OC)c1Br.
What is the InChIKey of 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile?
The InChIKey is PLRJOMCOTNQJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO3/c1-15-6-17-10-7(3-4-14)5-8(12)11(16-2)9(10)13/h5H,3,6H2,1-2H3.
What are the key properties of 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile?
2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile has a molecular weight of 365.02 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-methoxy-2-(methoxymethoxy)phenyl]acetonitrile is sourced from PubChem (CID 11439946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).