3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile

C11H12BrNO3 — CID 66986236

IUPAC3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)OC)c1Br
InChIInChI=1S/C11H12BrNO3/c1-7(14-2)16-9-5-4-8(6-13)11(15-3)10(9)12/h4-5,7H,1-3H3
InChIKeyIIEJJWKFYUQOJL-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.70
Rot. Bonds4

About 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile

3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile (PubChem CID 66986236) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile
PubChem CID66986236
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)OC)c1Br
InChIInChI=1S/C11H12BrNO3/c1-7(14-2)16-9-5-4-8(6-13)11(15-3)10(9)12/h4-5,7H,1-3H3
InChIKeyIIEJJWKFYUQOJL-UHFFFAOYSA-N
XLogP2.70
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.70
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 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile?
The IUPAC name of 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile (CID 66986236) is 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile.
What is the SMILES notation for 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile?
The canonical SMILES for 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile is COc1c(C#N)ccc(OC(C)OC)c1Br.
What is the InChIKey of 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile?
The InChIKey is IIEJJWKFYUQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(14-2)16-9-5-4-8(6-13)11(15-3)10(9)12/h4-5,7H,1-3H3.
What are the key properties of 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile?
3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile has a molecular weight of 286.13 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile is sourced from PubChem (CID 66986236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).