4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile

C16H12ClNO2 — CID 114482390

IUPAC4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc(Cl)c1C=O
InChIInChI=1S/C16H12ClNO2/c1-11-7-12(8-18)5-6-13(11)10-20-16-4-2-3-15(17)14(16)9-19/h2-7,9H,10H2,1H3
InChIKeyAINKWIPRPUXKGY-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.91
Rot. Bonds4

About 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile

4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114482390) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
PubChem CID114482390
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc(Cl)c1C=O
InChIInChI=1S/C16H12ClNO2/c1-11-7-12(8-18)5-6-13(11)10-20-16-4-2-3-15(17)14(16)9-19/h2-7,9H,10H2,1H3
InChIKeyAINKWIPRPUXKGY-UHFFFAOYSA-N
XLogP3.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
CID 114482412
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(2-bromo-6-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482392
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile (CID 114482390) is 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cccc(Cl)c1C=O.
What is the InChIKey of 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is AINKWIPRPUXKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-11-7-12(8-18)5-6-13(11)10-20-16-4-2-3-15(17)14(16)9-19/h2-7,9H,10H2,1H3.
What are the key properties of 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile?
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114482390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).