2-(5-chloropentoxy)benzonitrile

C12H14ClNO — CID 43348424

IUPAC2-(5-chloropentoxy)benzonitrile
SMILESN#Cc1ccccc1OCCCCCCl
InChIInChI=1S/C12H14ClNO/c13-8-4-1-5-9-15-12-7-3-2-6-11(12)10-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyHWEZZDAOSSKZSK-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.35
Rot. Bonds6

About 2-(5-chloropentoxy)benzonitrile

2-(5-chloropentoxy)benzonitrile (PubChem CID 43348424) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-(5-chloropentoxy)benzonitrile.

Molecular Properties

Compound Name2-(5-chloropentoxy)benzonitrile
PubChem CID43348424
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-(5-chloropentoxy)benzonitrile
SMILESN#Cc1ccccc1OCCCCCCl
InChIInChI=1S/C12H14ClNO/c13-8-4-1-5-9-15-12-7-3-2-6-11(12)10-14/h2-3,6-7H,1,4-5,8-9H2
InChIKeyHWEZZDAOSSKZSK-UHFFFAOYSA-N
XLogP3.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
sodium 5-(2-cyanophenoxy)pentanoate
CID 23693627
2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile
CID 64602339
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
2-(cyanomethoxy)benzonitrile
CID 4156437
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile
CID 62785228
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropentoxy)benzonitrile?
The IUPAC name of 2-(5-chloropentoxy)benzonitrile (CID 43348424) is 2-(5-chloropentoxy)benzonitrile.
What is the SMILES notation for 2-(5-chloropentoxy)benzonitrile?
The canonical SMILES for 2-(5-chloropentoxy)benzonitrile is N#Cc1ccccc1OCCCCCCl.
What is the InChIKey of 2-(5-chloropentoxy)benzonitrile?
The InChIKey is HWEZZDAOSSKZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-8-4-1-5-9-15-12-7-3-2-6-11(12)10-14/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 2-(5-chloropentoxy)benzonitrile?
2-(5-chloropentoxy)benzonitrile has a molecular weight of 223.70 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropentoxy)benzonitrile is sourced from PubChem (CID 43348424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).