4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene

C16H21NO2 — CID 82089891

IUPAC4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C2(CN=C=O)CCCCC2)cc1C
InChIInChI=1S/C16H21NO2/c1-13-10-14(6-7-15(13)19-2)16(11-17-12-18)8-4-3-5-9-16/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyXGBPRBBIJCZUGU-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.54
Rot. Bonds4

About 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene

4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene (PubChem CID 82089891) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
PubChem CID82089891
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C2(CN=C=O)CCCCC2)cc1C
InChIInChI=1S/C16H21NO2/c1-13-10-14(6-7-15(13)19-2)16(11-17-12-18)8-4-3-5-9-16/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyXGBPRBBIJCZUGU-UHFFFAOYSA-N
XLogP3.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.54
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

2-fluoro-4-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087098
4-(1-ethylcyclopentyl)-1-methoxy-2-methylbenzene
CID 143033175
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
4-[1-(chloromethyl)cyclopentyl]-1-methoxy-2-methylbenzene
CID 82084196
4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087101
1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene
CID 82087285
1-(4-methoxy-3-methylphenyl)cyclopentane-1-carbaldehyde
CID 82127349
4-[1-(chloromethyl)cyclohexyl]-2-ethyl-1-methoxybenzene
CID 82092119
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
1-(4-methoxy-3-methylphenyl)cyclopropane-1-carbaldehyde
CID 82125542
4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane
CID 82091697
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)butan-2-yl]-2-methylbenzene;1-methoxy-4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylbenzene
CID 167577887

Frequently Asked Questions

What is the IUPAC name of 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene?
The IUPAC name of 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene (CID 82089891) is 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene is COc1ccc(C2(CN=C=O)CCCCC2)cc1C.
What is the InChIKey of 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene?
The InChIKey is XGBPRBBIJCZUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13-10-14(6-7-15(13)19-2)16(11-17-12-18)8-4-3-5-9-16/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene?
4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene has a molecular weight of 259.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 82089891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).