2-isocyano-5-(4-methylphenoxy)benzonitrile

C15H10N2O — CID 165007641

IUPAC2-isocyano-5-(4-methylphenoxy)benzonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(C)cc2)cc1C#N
InChIInChI=1S/C15H10N2O/c1-11-3-5-13(6-4-11)18-14-7-8-15(17-2)12(9-14)10-16/h3-9H,1H3
InChIKeyCQSZUYAYOZKERC-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.21
Rot. Bonds2

About 2-isocyano-5-(4-methylphenoxy)benzonitrile

2-isocyano-5-(4-methylphenoxy)benzonitrile (PubChem CID 165007641) has the molecular formula C15H10N2O and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-isocyano-5-(4-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-isocyano-5-(4-methylphenoxy)benzonitrile
PubChem CID165007641
Molecular FormulaC15H10N2O
Molecular Weight234.26 g/mol
Exact Mass234.08
IUPAC Name2-isocyano-5-(4-methylphenoxy)benzonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(C)cc2)cc1C#N
InChIInChI=1S/C15H10N2O/c1-11-3-5-13(6-4-11)18-14-7-8-15(17-2)12(9-14)10-16/h3-9H,1H3
InChIKeyCQSZUYAYOZKERC-UHFFFAOYSA-N
XLogP4.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile
CID 161103659
4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
CID 20750525
5-bromo-2-isocyanobenzonitrile
CID 84674771
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
2-methyl-5-phenoxybenzonitrile
CID 156815306
5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile
CID 160587043
1,2-dimethyl-4-(4-methylphenoxy)benzene
CID 15324949
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-(4-methylphenoxy)benzonitrile?
The IUPAC name of 2-isocyano-5-(4-methylphenoxy)benzonitrile (CID 165007641) is 2-isocyano-5-(4-methylphenoxy)benzonitrile.
What is the SMILES notation for 2-isocyano-5-(4-methylphenoxy)benzonitrile?
The canonical SMILES for 2-isocyano-5-(4-methylphenoxy)benzonitrile is [C-]#[N+]c1ccc(Oc2ccc(C)cc2)cc1C#N.
What is the InChIKey of 2-isocyano-5-(4-methylphenoxy)benzonitrile?
The InChIKey is CQSZUYAYOZKERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O/c1-11-3-5-13(6-4-11)18-14-7-8-15(17-2)12(9-14)10-16/h3-9H,1H3.
What are the key properties of 2-isocyano-5-(4-methylphenoxy)benzonitrile?
2-isocyano-5-(4-methylphenoxy)benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-(4-methylphenoxy)benzonitrile is sourced from PubChem (CID 165007641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).