2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile

C13H16ClNO2 — CID 100586525

IUPAC2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
SMILESCCOc1cc(C#N)c(Cl)cc1OCC(C)C
InChIInChI=1S/C13H16ClNO2/c1-4-16-12-5-10(7-15)11(14)6-13(12)17-8-9(2)3/h5-6,9H,4,8H2,1-3H3
InChIKeyQZJDJJHVHYPICT-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.65
Rot. Bonds5

About 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile

2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile (PubChem CID 100586525) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
PubChem CID100586525
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
SMILESCCOc1cc(C#N)c(Cl)cc1OCC(C)C
InChIInChI=1S/C13H16ClNO2/c1-4-16-12-5-10(7-15)11(14)6-13(12)17-8-9(2)3/h5-6,9H,4,8H2,1-3H3
InChIKeyQZJDJJHVHYPICT-UHFFFAOYSA-N
XLogP3.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923
2-chloro-4-ethoxy-5-iodobenzonitrile
CID 135397192
5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-amino-2-(2-methylpropoxy)benzonitrile
CID 122504415
4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
5-chloro-2,3-diethoxybenzonitrile
CID 100585649
2-(1-chloroethyl)-3-ethoxybenzonitrile
CID 174732760
methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
CID 83952664
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile?
The IUPAC name of 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile (CID 100586525) is 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile is CCOc1cc(C#N)c(Cl)cc1OCC(C)C.
What is the InChIKey of 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile?
The InChIKey is QZJDJJHVHYPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-4-16-12-5-10(7-15)11(14)6-13(12)17-8-9(2)3/h5-6,9H,4,8H2,1-3H3.
What are the key properties of 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile?
2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile has a molecular weight of 253.73 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 100586525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).