2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile

C11H10BrCl2NO — CID 86677667

IUPAC2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C11H10BrCl2NO/c1-3-16-11-7(6(2)13)4-9(14)8(5-15)10(11)12/h4,6H,3H2,1-2H3
InChIKeyUKEYRVXTXLLCST-UHFFFAOYSA-N
MW323.02 g/mol
LogP4.67
Rot. Bonds3

About 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile

2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile (PubChem CID 86677667) has the molecular formula C11H10BrCl2NO and a molecular weight of 323.02 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile
PubChem CID86677667
Molecular FormulaC11H10BrCl2NO
Molecular Weight323.02 g/mol
Exact Mass320.93
IUPAC Name2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C11H10BrCl2NO/c1-3-16-11-7(6(2)13)4-9(14)8(5-15)10(11)12/h4,6H,3H2,1-2H3
InChIKeyUKEYRVXTXLLCST-UHFFFAOYSA-N
XLogP4.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.02
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile?
The IUPAC name of 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile (CID 86677667) is 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile.
What is the SMILES notation for 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile?
The canonical SMILES for 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile is CCOc1c(C(C)Cl)cc(Cl)c(C#N)c1Br.
What is the InChIKey of 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile?
The InChIKey is UKEYRVXTXLLCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2NO/c1-3-16-11-7(6(2)13)4-9(14)8(5-15)10(11)12/h4,6H,3H2,1-2H3.
What are the key properties of 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile?
2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile has a molecular weight of 323.02 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-(1-chloroethyl)-3-ethoxybenzonitrile is sourced from PubChem (CID 86677667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).