6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile

C13H8BrCl2N — CID 155108773

IUPAC6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile
SMILESCC(Br)c1ccc2c(C#N)c(Cl)cc(Cl)c2c1
InChIInChI=1S/C13H8BrCl2N/c1-7(14)8-2-3-9-10(4-8)12(15)5-13(16)11(9)6-17/h2-5,7H,1H3
InChIKeyMWNWNBRGRZIMNW-UHFFFAOYSA-N
MW329.02 g/mol
LogP5.47
Rot. Bonds1

About 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile

6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile (PubChem CID 155108773) has the molecular formula C13H8BrCl2N and a molecular weight of 329.02 g/mol. Its IUPAC name is 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile
PubChem CID155108773
Molecular FormulaC13H8BrCl2N
Molecular Weight329.02 g/mol
Exact Mass326.92
IUPAC Name6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile
SMILESCC(Br)c1ccc2c(C#N)c(Cl)cc(Cl)c2c1
InChIInChI=1S/C13H8BrCl2N/c1-7(14)8-2-3-9-10(4-8)12(15)5-13(16)11(9)6-17/h2-5,7H,1H3
InChIKeyMWNWNBRGRZIMNW-UHFFFAOYSA-N
XLogP5.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.02
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-(1-bromoethyl)-2,4-dichloronaphthalene-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

Related Compounds

1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
2,4-dichloro-6-(dibromomethyl)benzonitrile
CID 142429455
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
2,3,6-trimethylnaphthalene-1,4-dicarbonitrile
CID 101223785
2,6-diiodoanthracene-9,10-dicarbonitrile
CID 132838305
2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
CID 124563961
2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 129410988
1-bromoethylbenzene
CID 11454
2,4-dichloro-6-iodobenzonitrile
CID 102368246
4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
CID 130885303
2-bromo-6-chloro-1-benzothiophene-3-carbonitrile
CID 131053408

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile?
The IUPAC name of 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile (CID 155108773) is 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile.
What is the SMILES notation for 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile?
The canonical SMILES for 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile is CC(Br)c1ccc2c(C#N)c(Cl)cc(Cl)c2c1.
What is the InChIKey of 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile?
The InChIKey is MWNWNBRGRZIMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2N/c1-7(14)8-2-3-9-10(4-8)12(15)5-13(16)11(9)6-17/h2-5,7H,1H3.
What are the key properties of 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile?
6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile has a molecular weight of 329.02 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromoethyl)-2,4-dichloronaphthalene-1-carbonitrile is sourced from PubChem (CID 155108773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).