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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Related Compounds

1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 105403965
3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 113246791
3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715861
3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715740
3-[(3,5-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715802
3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
CID 103715865
3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
CID 103715719
3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
CID 103715741
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
CID 103715747
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79136999

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).