4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene

C15H19NO2 — CID 117365393

IUPAC4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene
SMILESCc1cc(C2(N=C=O)CCC2)ccc1OC(C)C
InChIInChI=1S/C15H19NO2/c1-11(2)18-14-6-5-13(9-12(14)3)15(16-10-17)7-4-8-15/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyCKGWAXYTAOHAFO-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.50
Rot. Bonds4

About 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene

4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene (PubChem CID 117365393) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene
PubChem CID117365393
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene
SMILESCc1cc(C2(N=C=O)CCC2)ccc1OC(C)C
InChIInChI=1S/C15H19NO2/c1-11(2)18-14-6-5-13(9-12(14)3)15(16-10-17)7-4-8-15/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyCKGWAXYTAOHAFO-UHFFFAOYSA-N
XLogP3.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
2-(1-isocyanatocyclopentyl)-1-methyl-3-propan-2-yloxybenzene
CID 117402345
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-(3-methyl-4-propan-2-yloxyphenyl)cyclobutane-1-carboxylic acid
CID 117373867
2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol
CID 117407445
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole
CID 117325593
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene?
The IUPAC name of 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene (CID 117365393) is 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene.
What is the SMILES notation for 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene?
The canonical SMILES for 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene is Cc1cc(C2(N=C=O)CCC2)ccc1OC(C)C.
What is the InChIKey of 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene?
The InChIKey is CKGWAXYTAOHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(2)18-14-6-5-13(9-12(14)3)15(16-10-17)7-4-8-15/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene?
4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene has a molecular weight of 245.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene is sourced from PubChem (CID 117365393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).