3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile

C17H15BrClNO2 — CID 20986034

IUPAC3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile
SMILESCc1cccc(OCCOc2c(Br)cc(Cl)cc2C#N)c1C
InChIInChI=1S/C17H15BrClNO2/c1-11-4-3-5-16(12(11)2)21-6-7-22-17-13(10-20)8-14(19)9-15(17)18/h3-5,8-9H,6-7H2,1-2H3
InChIKeyLJTPUYMKBQPJGR-UHFFFAOYSA-N
MW380.67 g/mol
LogP5.05
Rot. Bonds5

About 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile

3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile (PubChem CID 20986034) has the molecular formula C17H15BrClNO2 and a molecular weight of 380.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile
PubChem CID20986034
Molecular FormulaC17H15BrClNO2
Molecular Weight380.67 g/mol
Exact Mass379.00
IUPAC Name3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile
SMILESCc1cccc(OCCOc2c(Br)cc(Cl)cc2C#N)c1C
InChIInChI=1S/C17H15BrClNO2/c1-11-4-3-5-16(12(11)2)21-6-7-22-17-13(10-20)8-14(19)9-15(17)18/h3-5,8-9H,6-7H2,1-2H3
InChIKeyLJTPUYMKBQPJGR-UHFFFAOYSA-N
XLogP5.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
4-chloro-2-(2,3-dimethylphenoxy)benzonitrile
CID 63511378
3-bromo-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxybenzaldehyde
CID 20985728
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]aniline
CID 39399760
3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22681564
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
CID 20988227
1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
N-[[3-bromo-5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20990293
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile (CID 20986034) is 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile is Cc1cccc(OCCOc2c(Br)cc(Cl)cc2C#N)c1C.
What is the InChIKey of 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile?
The InChIKey is LJTPUYMKBQPJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO2/c1-11-4-3-5-16(12(11)2)21-6-7-22-17-13(10-20)8-14(19)9-15(17)18/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile?
3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile has a molecular weight of 380.67 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20986034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).