(4-isocyanatocyclohexyl)oxymethylbenzene

C14H17NO2 — CID 59767924

IUPAC(4-isocyanatocyclohexyl)oxymethylbenzene
SMILESO=C=NC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C14H17NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-5,13-14H,6-10H2
InChIKeyZTFNUMVVKNCGJB-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.85
Rot. Bonds4

About (4-isocyanatocyclohexyl)oxymethylbenzene

(4-isocyanatocyclohexyl)oxymethylbenzene (PubChem CID 59767924) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (4-isocyanatocyclohexyl)oxymethylbenzene.

Molecular Properties

Compound Name(4-isocyanatocyclohexyl)oxymethylbenzene
PubChem CID59767924
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(4-isocyanatocyclohexyl)oxymethylbenzene
SMILESO=C=NC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C14H17NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-5,13-14H,6-10H2
InChIKeyZTFNUMVVKNCGJB-UHFFFAOYSA-N
XLogP2.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.85
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

[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene
CID 11863571
(4-ethynylcyclohexyl)oxymethylbenzene
CID 168926601
azane;cyclopentyloxymethylbenzene
CID 69411306
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
4-phenylmethoxyoxane
CID 66554133
1-oxido-4-phenylmethoxypiperidin-1-ium
CID 6374335
(4-propylcyclohexyl)oxymethylbenzene
CID 147199890
3-phenylmethoxycyclopentan-1-amine
CID 79421215
(4S)-4-phenylmethoxycycloheptan-1-one
CID 124560825
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
1-(4-phenylmethoxycyclohexyl)butan-2-one
CID 91074255
4-(4-phenylmethoxycyclohexyl)butan-2-one
CID 67412875

Frequently Asked Questions

What is the IUPAC name of (4-isocyanatocyclohexyl)oxymethylbenzene?
The IUPAC name of (4-isocyanatocyclohexyl)oxymethylbenzene (CID 59767924) is (4-isocyanatocyclohexyl)oxymethylbenzene.
What is the SMILES notation for (4-isocyanatocyclohexyl)oxymethylbenzene?
The canonical SMILES for (4-isocyanatocyclohexyl)oxymethylbenzene is O=C=NC1CCC(OCc2ccccc2)CC1.
What is the InChIKey of (4-isocyanatocyclohexyl)oxymethylbenzene?
The InChIKey is ZTFNUMVVKNCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-5,13-14H,6-10H2.
What are the key properties of (4-isocyanatocyclohexyl)oxymethylbenzene?
(4-isocyanatocyclohexyl)oxymethylbenzene has a molecular weight of 231.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatocyclohexyl)oxymethylbenzene is sourced from PubChem (CID 59767924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).