4-(4-isocyanatophenoxy)-1,2-dimethylbenzene

C15H13NO2 — CID 169353785

IUPAC4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
SMILESCc1ccc(Oc2ccc(N=C=O)cc2)cc1C
InChIInChI=1S/C15H13NO2/c1-11-3-6-15(9-12(11)2)18-14-7-4-13(5-8-14)16-10-17/h3-9H,1-2H3
InChIKeySUXUUIPGZSSNBJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP4.06
Rot. Bonds3

About 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene

4-(4-isocyanatophenoxy)-1,2-dimethylbenzene (PubChem CID 169353785) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
PubChem CID169353785
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
SMILESCc1ccc(Oc2ccc(N=C=O)cc2)cc1C
InChIInChI=1S/C15H13NO2/c1-11-3-6-15(9-12(11)2)18-14-7-4-13(5-8-14)16-10-17/h3-9H,1-2H3
InChIKeySUXUUIPGZSSNBJ-UHFFFAOYSA-N
XLogP4.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-4-(4-methylphenoxy)benzene
CID 15324949
2,4-bis(3-isocyanato-5-methylphenoxy)-1-methylbenzene
CID 158816066
4-(4-isocyanatophenoxy)benzonitrile
CID 88589638
4-(4-isocyanatophenoxy)-N-methoxyaniline
CID 118516835
4-(4-bromophenoxy)-1,2-dimethylbenzene
CID 169336658
6-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene
CID 88509714
7-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene
CID 14152466
[4-(3,4-dimethylphenoxy)phenyl]-dimethylborane
CID 58429995
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene
CID 160908778
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
1,4-bis(4-isocyanatophenoxy)-2-[(E)-2-phenylethenyl]benzene
CID 21195110

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene?
The IUPAC name of 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene (CID 169353785) is 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene?
The canonical SMILES for 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene is Cc1ccc(Oc2ccc(N=C=O)cc2)cc1C.
What is the InChIKey of 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene?
The InChIKey is SUXUUIPGZSSNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-11-3-6-15(9-12(11)2)18-14-7-4-13(5-8-14)16-10-17/h3-9H,1-2H3.
What are the key properties of 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene?
4-(4-isocyanatophenoxy)-1,2-dimethylbenzene has a molecular weight of 239.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanatophenoxy)-1,2-dimethylbenzene is sourced from PubChem (CID 169353785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).