1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile

C17H22BrNO — CID 105403965

IUPAC1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCCCCC2)cc1Br
InChIInChI=1S/C17H22BrNO/c1-13-7-8-14(11-15(13)18)16(20)17(12-19)9-5-3-2-4-6-10-17/h7-8,11,16,20H,2-6,9-10H2,1H3
InChIKeyDZRFIRILYYHQSL-UHFFFAOYSA-N
MW336.27 g/mol
LogP5.05
Rot. Bonds2

About 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile

1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (PubChem CID 105403965) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
PubChem CID105403965
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCCCCC2)cc1Br
InChIInChI=1S/C17H22BrNO/c1-13-7-8-14(11-15(13)18)16(20)17(12-19)9-5-3-2-4-6-10-17/h7-8,11,16,20H,2-6,9-10H2,1H3
InChIKeyDZRFIRILYYHQSL-UHFFFAOYSA-N
XLogP5.05
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.27
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (CID 105403965) is 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile is Cc1ccc(C(O)C2(C#N)CCCCCCC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The InChIKey is DZRFIRILYYHQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-13-7-8-14(11-15(13)18)16(20)17(12-19)9-5-3-2-4-6-10-17/h7-8,11,16,20H,2-6,9-10H2,1H3.
What are the key properties of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile has a molecular weight of 336.27 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 105403965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).