3-bromo-5-chloro-2-ethoxybenzonitrile

C9H7BrClNO — CID 20988293

IUPAC3-bromo-5-chloro-2-ethoxybenzonitrile
SMILESCCOc1c(Br)cc(Cl)cc1C#N
InChIInChI=1S/C9H7BrClNO/c1-2-13-9-6(5-12)3-7(11)4-8(9)10/h3-4H,2H2,1H3
InChIKeyVBAIIAHFEWXIJM-UHFFFAOYSA-N
MW260.52 g/mol
LogP3.37
Rot. Bonds2

About 3-bromo-5-chloro-2-ethoxybenzonitrile

3-bromo-5-chloro-2-ethoxybenzonitrile (PubChem CID 20988293) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxybenzonitrile
PubChem CID20988293
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name3-bromo-5-chloro-2-ethoxybenzonitrile
SMILESCCOc1c(Br)cc(Cl)cc1C#N
InChIInChI=1S/C9H7BrClNO/c1-2-13-9-6(5-12)3-7(11)4-8(9)10/h3-4H,2H2,1H3
InChIKeyVBAIIAHFEWXIJM-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2,3-diethoxybenzonitrile
CID 100585649
3-bromo-2-ethoxy-5-fluorobenzonitrile
CID 100584557
3-bromo-5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzonitrile
CID 20986034
2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169338504
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
4-chloro-2-ethoxybenzonitrile
CID 22721189
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxybenzonitrile?
The IUPAC name of 3-bromo-5-chloro-2-ethoxybenzonitrile (CID 20988293) is 3-bromo-5-chloro-2-ethoxybenzonitrile.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxybenzonitrile?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxybenzonitrile is CCOc1c(Br)cc(Cl)cc1C#N.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxybenzonitrile?
The InChIKey is VBAIIAHFEWXIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO/c1-2-13-9-6(5-12)3-7(11)4-8(9)10/h3-4H,2H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxybenzonitrile?
3-bromo-5-chloro-2-ethoxybenzonitrile has a molecular weight of 260.52 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxybenzonitrile is sourced from PubChem (CID 20988293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).