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

C18H16BrN — CID 65376816

IUPAC1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(Cc2cccc(Br)c2)CCCc2ccccc21
InChIInChI=1S/C18H16BrN/c19-16-8-3-5-14(11-16)12-18(13-20)10-4-7-15-6-1-2-9-17(15)18/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyMNKRODVWRHOGQB-UHFFFAOYSA-N
MW326.24 g/mol
LogP4.79
Rot. Bonds2

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

1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 65376816) has the molecular formula C18H16BrN and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID65376816
Molecular FormulaC18H16BrN
Molecular Weight326.24 g/mol
Exact Mass325.05
IUPAC Name1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(Cc2cccc(Br)c2)CCCc2ccccc21
InChIInChI=1S/C18H16BrN/c19-16-8-3-5-14(11-16)12-18(13-20)10-4-7-15-6-1-2-9-17(15)18/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyMNKRODVWRHOGQB-UHFFFAOYSA-N
XLogP4.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 65376816) is 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is N#CC1(Cc2cccc(Br)c2)CCCc2ccccc21.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is MNKRODVWRHOGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN/c19-16-8-3-5-14(11-16)12-18(13-20)10-4-7-15-6-1-2-9-17(15)18/h1-3,5-6,8-9,11H,4,7,10,12H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 326.24 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 65376816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).