2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile

C16H13ClINO — CID 67952533

IUPAC2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
SMILESCc1cc(Oc2ccc(CCI)cc2C#N)ccc1Cl
InChIInChI=1S/C16H13ClINO/c1-11-8-14(3-4-15(11)17)20-16-5-2-12(6-7-18)9-13(16)10-19/h2-5,8-9H,6-7H2,1H3
InChIKeyGHBBYQAYIBMUFQ-UHFFFAOYSA-N
MW397.64 g/mol
LogP5.29
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile

2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile (PubChem CID 67952533) has the molecular formula C16H13ClINO and a molecular weight of 397.64 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
PubChem CID67952533
Molecular FormulaC16H13ClINO
Molecular Weight397.64 g/mol
Exact Mass396.97
IUPAC Name2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
SMILESCc1cc(Oc2ccc(CCI)cc2C#N)ccc1Cl
InChIInChI=1S/C16H13ClINO/c1-11-8-14(3-4-15(11)17)20-16-5-2-12(6-7-18)9-13(16)10-19/h2-5,8-9H,6-7H2,1H3
InChIKeyGHBBYQAYIBMUFQ-UHFFFAOYSA-N
XLogP5.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 55.29
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-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67776593
4-(bromomethyl)-2-chloro-1-(4-chloro-3-methylphenoxy)benzene
CID 107086354
4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 19590657
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol
CID 149351764
5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
CID 114063689
2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile
CID 107928072
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
1-[4-(4-chloro-3-methylphenoxy)-3-methylphenyl]propan-2-amine
CID 63816442
2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67952631

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile (CID 67952533) is 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile is Cc1cc(Oc2ccc(CCI)cc2C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile?
The InChIKey is GHBBYQAYIBMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO/c1-11-8-14(3-4-15(11)17)20-16-5-2-12(6-7-18)9-13(16)10-19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile?
2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile has a molecular weight of 397.64 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile is sourced from PubChem (CID 67952533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).