3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane

C11H13ClINO — CID 126752025

IUPAC3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane
SMILESCI.COC(CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO.CH3I/c1-13-10(6-7-12)8-2-4-9(11)5-3-8;1-2/h2-5,10H,6H2,1H3;1H3
InChIKeyNRJSZOGQPSXBJO-UHFFFAOYSA-N
MW337.59 g/mol
LogP3.99
Rot. Bonds3

About 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane

3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane (PubChem CID 126752025) has the molecular formula C11H13ClINO and a molecular weight of 337.59 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane
PubChem CID126752025
Molecular FormulaC11H13ClINO
Molecular Weight337.59 g/mol
Exact Mass336.97
IUPAC Name3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane
SMILESCI.COC(CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO.CH3I/c1-13-10(6-7-12)8-2-4-9(11)5-3-8;1-2/h2-5,10H,6H2,1H3;1H3
InChIKeyNRJSZOGQPSXBJO-UHFFFAOYSA-N
XLogP3.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-methoxyethanamine;hydrochloride
CID 54595525
1,4-bis[2-(4-chlorophenyl)-2-methoxyethyl]piperazine
CID 167921657
[(R)-(4-chlorophenyl)-cyanomethyl]-dimethylazanium
CID 6999079
(5S)-2-amino-5-(4-chlorophenyl)-5-methoxypentan-1-ol
CID 67179417
(3S)-3-(4-chlorophenyl)-3-methoxypropanehydrazide
CID 125467780
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid
CID 57317935
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
2-(4-chlorophenyl)-3-phenylpentanedinitrile
CID 14202275
1-fluoro-4-(1-methoxybut-3-ynyl)benzene
CID 121219866
1-chloro-4-[2-(cyclohexen-1-yl)-1-methoxyethyl]benzene
CID 46176896

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane?
The IUPAC name of 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane (CID 126752025) is 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane.
What is the SMILES notation for 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane?
The canonical SMILES for 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane is CI.COC(CC#N)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane?
The InChIKey is NRJSZOGQPSXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO.CH3I/c1-13-10(6-7-12)8-2-4-9(11)5-3-8;1-2/h2-5,10H,6H2,1H3;1H3.
What are the key properties of 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane?
3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane has a molecular weight of 337.59 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane is sourced from PubChem (CID 126752025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).