4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene

C15H19NO2 — CID 82085805

IUPAC4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C2(N=C=O)CCCCC2)cc1C
InChIInChI=1S/C15H19NO2/c1-12-10-13(6-7-14(12)18-2)15(16-11-17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyHQLOXDKNWILRIX-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.50
Rot. Bonds3

About 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene

4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene (PubChem CID 82085805) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
PubChem CID82085805
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C2(N=C=O)CCCCC2)cc1C
InChIInChI=1S/C15H19NO2/c1-12-10-13(6-7-14(12)18-2)15(16-11-17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyHQLOXDKNWILRIX-UHFFFAOYSA-N
XLogP3.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.50
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-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene
CID 117365393
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
CID 82089891
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
CID 117484246
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene?
The IUPAC name of 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene (CID 82085805) is 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene is COc1ccc(C2(N=C=O)CCCCC2)cc1C.
What is the InChIKey of 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene?
The InChIKey is HQLOXDKNWILRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12-10-13(6-7-14(12)18-2)15(16-11-17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene?
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene has a molecular weight of 245.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene is sourced from PubChem (CID 82085805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).