1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile

C14H16BrNO — CID 79136299

IUPAC1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrNO/c1-10-6-7-14(8-10,9-16)13(17)11-2-4-12(15)5-3-11/h2-5,10,13,17H,6-8H2,1H3
InChIKeyIRESRMYSHKYGDO-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.81
Rot. Bonds2

About 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile

1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (PubChem CID 79136299) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
PubChem CID79136299
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrNO/c1-10-6-7-14(8-10,9-16)13(17)11-2-4-12(15)5-3-11/h2-5,10,13,17H,6-8H2,1H3
InChIKeyIRESRMYSHKYGDO-UHFFFAOYSA-N
XLogP3.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (CID 79136299) is 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile is CC1CCC(C#N)(C(O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The InChIKey is IRESRMYSHKYGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-10-6-7-14(8-10,9-16)13(17)11-2-4-12(15)5-3-11/h2-5,10,13,17H,6-8H2,1H3.
What are the key properties of 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile has a molecular weight of 294.19 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79136299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).