4-(2,5-dimethylphenyl)-4-isocyanatooxane

C14H17NO2 — CID 82082100

IUPAC4-(2,5-dimethylphenyl)-4-isocyanatooxane
SMILESCc1ccc(C)c(C2(N=C=O)CCOCC2)c1
InChIInChI=1S/C14H17NO2/c1-11-3-4-12(2)13(9-11)14(15-10-16)5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3
InChIKeyAMRXDBIOCVEHCV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.64
Rot. Bonds2

About 4-(2,5-dimethylphenyl)-4-isocyanatooxane

4-(2,5-dimethylphenyl)-4-isocyanatooxane (PubChem CID 82082100) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-isocyanatooxane.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-isocyanatooxane
PubChem CID82082100
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name4-(2,5-dimethylphenyl)-4-isocyanatooxane
SMILESCc1ccc(C)c(C2(N=C=O)CCOCC2)c1
InChIInChI=1S/C14H17NO2/c1-11-3-4-12(2)13(9-11)14(15-10-16)5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3
InChIKeyAMRXDBIOCVEHCV-UHFFFAOYSA-N
XLogP2.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.64
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-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
CID 82620301
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
CID 117290047
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117309286
4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane
CID 82085811
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 54401172
4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
CID 82090489
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
CID 117364697
4-(3-chlorophenyl)-4-isocyanatooxane
CID 82083957
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-isocyanatooxane?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-isocyanatooxane (CID 82082100) is 4-(2,5-dimethylphenyl)-4-isocyanatooxane.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-isocyanatooxane?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-isocyanatooxane is Cc1ccc(C)c(C2(N=C=O)CCOCC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-isocyanatooxane?
The InChIKey is AMRXDBIOCVEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-3-4-12(2)13(9-11)14(15-10-16)5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)-4-isocyanatooxane?
4-(2,5-dimethylphenyl)-4-isocyanatooxane has a molecular weight of 231.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-isocyanatooxane is sourced from PubChem (CID 82082100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).