3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile

C12H11Br2NO — CID 13097778

IUPAC3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile
SMILESCc1ccc(C2(C#N)OCCC2(Br)Br)cc1
InChIInChI=1S/C12H11Br2NO/c1-9-2-4-10(5-3-9)11(8-15)12(13,14)6-7-16-11/h2-5H,6-7H2,1H3
InChIKeyLKKMSQLNEDHVPN-UHFFFAOYSA-N
MW345.03 g/mol
LogP3.62
Rot. Bonds1

About 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile

3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile (PubChem CID 13097778) has the molecular formula C12H11Br2NO and a molecular weight of 345.03 g/mol. Its IUPAC name is 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile
PubChem CID13097778
Molecular FormulaC12H11Br2NO
Molecular Weight345.03 g/mol
Exact Mass342.92
IUPAC Name3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile
SMILESCc1ccc(C2(C#N)OCCC2(Br)Br)cc1
InChIInChI=1S/C12H11Br2NO/c1-9-2-4-10(5-3-9)11(8-15)12(13,14)6-7-16-11/h2-5H,6-7H2,1H3
InChIKeyLKKMSQLNEDHVPN-UHFFFAOYSA-N
XLogP3.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.03
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile?
The IUPAC name of 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile (CID 13097778) is 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile.
What is the SMILES notation for 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile?
The canonical SMILES for 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile is Cc1ccc(C2(C#N)OCCC2(Br)Br)cc1.
What is the InChIKey of 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile?
The InChIKey is LKKMSQLNEDHVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO/c1-9-2-4-10(5-3-9)11(8-15)12(13,14)6-7-16-11/h2-5H,6-7H2,1H3.
What are the key properties of 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile?
3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile has a molecular weight of 345.03 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2-(4-methylphenyl)oxolane-2-carbonitrile is sourced from PubChem (CID 13097778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).