4-(5-chloropentoxy)-3-methoxybenzonitrile

C13H16ClNO2 — CID 43348380

IUPAC4-(5-chloropentoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCCCCl
InChIInChI=1S/C13H16ClNO2/c1-16-13-9-11(10-15)5-6-12(13)17-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyDOAXCAAAHVEGHN-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.35
Rot. Bonds7

About 4-(5-chloropentoxy)-3-methoxybenzonitrile

4-(5-chloropentoxy)-3-methoxybenzonitrile (PubChem CID 43348380) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(5-chloropentoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(5-chloropentoxy)-3-methoxybenzonitrile
PubChem CID43348380
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-(5-chloropentoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCCCCl
InChIInChI=1S/C13H16ClNO2/c1-16-13-9-11(10-15)5-6-12(13)17-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyDOAXCAAAHVEGHN-UHFFFAOYSA-N
XLogP3.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
CID 43348422
3-butoxy-4-methoxybenzonitrile
CID 147818177
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile
CID 77051435
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile
CID 103065911
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropentoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(5-chloropentoxy)-3-methoxybenzonitrile (CID 43348380) is 4-(5-chloropentoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(5-chloropentoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(5-chloropentoxy)-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCCCCCl.
What is the InChIKey of 4-(5-chloropentoxy)-3-methoxybenzonitrile?
The InChIKey is DOAXCAAAHVEGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-16-13-9-11(10-15)5-6-12(13)17-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 4-(5-chloropentoxy)-3-methoxybenzonitrile?
4-(5-chloropentoxy)-3-methoxybenzonitrile has a molecular weight of 253.73 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropentoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 43348380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).