3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile

C12H11BrN2O2 — CID 117010516

IUPAC3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESCc1cc(N2CCC(C#N)OC2=O)ccc1Br
InChIInChI=1S/C12H11BrN2O2/c1-8-6-9(2-3-11(8)13)15-5-4-10(7-14)17-12(15)16/h2-3,6,10H,4-5H2,1H3
InChIKeyRGIMJGDSMKPODE-UHFFFAOYSA-N
MW295.14 g/mol
LogP3.00
Rot. Bonds1

About 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile

3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile (PubChem CID 117010516) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
PubChem CID117010516
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESCc1cc(N2CCC(C#N)OC2=O)ccc1Br
InChIInChI=1S/C12H11BrN2O2/c1-8-6-9(2-3-11(8)13)15-5-4-10(7-14)17-12(15)16/h2-3,6,10H,4-5H2,1H3
InChIKeyRGIMJGDSMKPODE-UHFFFAOYSA-N
XLogP3.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile (CID 117010516) is 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile is Cc1cc(N2CCC(C#N)OC2=O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The InChIKey is RGIMJGDSMKPODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-6-9(2-3-11(8)13)15-5-4-10(7-14)17-12(15)16/h2-3,6,10H,4-5H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile has a molecular weight of 295.14 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile is sourced from PubChem (CID 117010516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).