1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

C18H16BrNO — CID 79124501

IUPAC1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(Br)cc2)CCCc2ccccc21
InChIInChI=1S/C18H16BrNO/c19-15-9-7-14(8-10-15)17(21)18(12-20)11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10,17,21H,3,5,11H2
InChIKeyPIRAYXPQQLOEHA-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.28
Rot. Bonds2

About 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79124501) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79124501
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(Br)cc2)CCCc2ccccc21
InChIInChI=1S/C18H16BrNO/c19-15-9-7-14(8-10-15)17(21)18(12-20)11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10,17,21H,3,5,11H2
InChIKeyPIRAYXPQQLOEHA-UHFFFAOYSA-N
XLogP4.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79124501) is 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is N#CC1(C(O)c2ccc(Br)cc2)CCCc2ccccc21.
What is the InChIKey of 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is PIRAYXPQQLOEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c19-15-9-7-14(8-10-15)17(21)18(12-20)11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10,17,21H,3,5,11H2.
What are the key properties of 1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 342.24 g/mol, XLogP of 4.28, 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]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79124501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).