4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile

C13H14ClNO2 — CID 114323732

IUPAC4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
SMILESCCC(C)C(=O)COc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H14ClNO2/c1-3-9(2)12(16)8-17-13-6-11(14)5-4-10(13)7-15/h4-6,9H,3,8H2,1-2H3
InChIKeyFNYWWKGKEGBWHF-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.21
Rot. Bonds5

About 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile

4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile (PubChem CID 114323732) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
PubChem CID114323732
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
SMILESCCC(C)C(=O)COc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H14ClNO2/c1-3-9(2)12(16)8-17-13-6-11(14)5-4-10(13)7-15/h4-6,9H,3,8H2,1-2H3
InChIKeyFNYWWKGKEGBWHF-UHFFFAOYSA-N
XLogP3.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708257
2-(5-chloro-2-cyanophenoxy)-N-propylacetamide
CID 80708099
4-chloro-2-ethoxybenzonitrile
CID 22721189
N-tert-butyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708020
4-chloro-2-[2-(3-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323790
2-(5-chloro-2-cyanophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 80708889
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid
CID 113277242
4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 114323741
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-pentoxybenzonitrile
CID 63094612
4-chloro-2-[2-(2,4-difluorophenyl)-2-oxoethoxy]benzonitrile
CID 114323759

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile (CID 114323732) is 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile is CCC(C)C(=O)COc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile?
The InChIKey is FNYWWKGKEGBWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-9(2)12(16)8-17-13-6-11(14)5-4-10(13)7-15/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile?
4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile has a molecular weight of 251.71 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile is sourced from PubChem (CID 114323732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).