3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile

C14H16BrNO2 — CID 114113357

IUPAC3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCOC2)cc1Br
InChIInChI=1S/C14H16BrNO2/c1-10-3-4-11(7-12(10)15)13(17)14(8-16)5-2-6-18-9-14/h3-4,7,13,17H,2,5-6,9H2,1H3
InChIKeyZXZAGRXOIOTLJI-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.11
Rot. Bonds2

About 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile

3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile (PubChem CID 114113357) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
PubChem CID114113357
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCOC2)cc1Br
InChIInChI=1S/C14H16BrNO2/c1-10-3-4-11(7-12(10)15)13(17)14(8-16)5-2-6-18-9-14/h3-4,7,13,17H,2,5-6,9H2,1H3
InChIKeyZXZAGRXOIOTLJI-UHFFFAOYSA-N
XLogP3.11
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile?
The IUPAC name of 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile (CID 114113357) is 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile is Cc1ccc(C(O)C2(C#N)CCCOC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile?
The InChIKey is ZXZAGRXOIOTLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-10-3-4-11(7-12(10)15)13(17)14(8-16)5-2-6-18-9-14/h3-4,7,13,17H,2,5-6,9H2,1H3.
What are the key properties of 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile?
3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile has a molecular weight of 310.19 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile is sourced from PubChem (CID 114113357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).