2-(3-chloropropoxy)benzonitrile

C10H10ClNO — CID 14407183

IUPAC2-(3-chloropropoxy)benzonitrile
SMILESN#Cc1ccccc1OCCCCl
InChIInChI=1S/C10H10ClNO/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5H,3,6-7H2
InChIKeyRBIBFYCKNFQEQI-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.57
Rot. Bonds4

About 2-(3-chloropropoxy)benzonitrile

2-(3-chloropropoxy)benzonitrile (PubChem CID 14407183) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 2-(3-chloropropoxy)benzonitrile.

Molecular Properties

Compound Name2-(3-chloropropoxy)benzonitrile
PubChem CID14407183
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name2-(3-chloropropoxy)benzonitrile
SMILESN#Cc1ccccc1OCCCCl
InChIInChI=1S/C10H10ClNO/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5H,3,6-7H2
InChIKeyRBIBFYCKNFQEQI-UHFFFAOYSA-N
XLogP2.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.57
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-(5-chloropentoxy)benzonitrile
CID 43348424
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
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-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
CID 43213624

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropoxy)benzonitrile?
The IUPAC name of 2-(3-chloropropoxy)benzonitrile (CID 14407183) is 2-(3-chloropropoxy)benzonitrile.
What is the SMILES notation for 2-(3-chloropropoxy)benzonitrile?
The canonical SMILES for 2-(3-chloropropoxy)benzonitrile is N#Cc1ccccc1OCCCCl.
What is the InChIKey of 2-(3-chloropropoxy)benzonitrile?
The InChIKey is RBIBFYCKNFQEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-(3-chloropropoxy)benzonitrile?
2-(3-chloropropoxy)benzonitrile has a molecular weight of 195.65 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropoxy)benzonitrile is sourced from PubChem (CID 14407183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).