2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene

C15H19NO2 — CID 117365399

IUPAC2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
SMILESCCOc1c(C2(N=C=O)CCC2)ccc(C)c1C
InChIInChI=1S/C15H19NO2/c1-4-18-14-12(3)11(2)6-7-13(14)15(16-10-17)8-5-9-15/h6-7H,4-5,8-9H2,1-3H3
InChIKeyZRNZMJAHWVOOIP-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.42
Rot. Bonds4

About 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene

2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene (PubChem CID 117365399) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene.

Molecular Properties

Compound Name2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
PubChem CID117365399
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
SMILESCCOc1c(C2(N=C=O)CCC2)ccc(C)c1C
InChIInChI=1S/C15H19NO2/c1-4-18-14-12(3)11(2)6-7-13(14)15(16-10-17)8-5-9-15/h6-7H,4-5,8-9H2,1-3H3
InChIKeyZRNZMJAHWVOOIP-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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'}

Analyze 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117431403
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117309286
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The IUPAC name of 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene (CID 117365399) is 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene.
What is the SMILES notation for 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The canonical SMILES for 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene is CCOc1c(C2(N=C=O)CCC2)ccc(C)c1C.
What is the InChIKey of 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The InChIKey is ZRNZMJAHWVOOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-18-14-12(3)11(2)6-7-13(14)15(16-10-17)8-5-9-15/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene has a molecular weight of 245.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene is sourced from PubChem (CID 117365399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).