8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile

C11H10BrNO2 — CID 135311631

IUPAC8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile
SMILESCOc1ccc(Br)c2c1C(C#N)CCO2
InChIInChI=1S/C11H10BrNO2/c1-14-9-3-2-8(12)11-10(9)7(6-13)4-5-15-11/h2-3,7H,4-5H2,1H3
InChIKeyCPUJMZMSBBSNOZ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.85
Rot. Bonds1

About 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile

8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile (PubChem CID 135311631) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile.

Molecular Properties

Compound Name8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile
PubChem CID135311631
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile
SMILESCOc1ccc(Br)c2c1C(C#N)CCO2
InChIInChI=1S/C11H10BrNO2/c1-14-9-3-2-8(12)11-10(9)7(6-13)4-5-15-11/h2-3,7H,4-5H2,1H3
InChIKeyCPUJMZMSBBSNOZ-UHFFFAOYSA-N
XLogP2.85
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile?
The IUPAC name of 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile (CID 135311631) is 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile.
What is the SMILES notation for 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile?
The canonical SMILES for 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile is COc1ccc(Br)c2c1C(C#N)CCO2.
What is the InChIKey of 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile?
The InChIKey is CPUJMZMSBBSNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-14-9-3-2-8(12)11-10(9)7(6-13)4-5-15-11/h2-3,7H,4-5H2,1H3.
What are the key properties of 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile?
8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-methoxy-3,4-dihydro-2H-chromene-4-carbonitrile is sourced from PubChem (CID 135311631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).