3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one

C12H11NO3 — CID 115029902

IUPAC3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
SMILESCOc1ccccc1C1(N=C=O)CC(=O)C1
InChIInChI=1S/C12H11NO3/c1-16-11-5-3-2-4-10(11)12(13-8-14)6-9(15)7-12/h2-5H,6-7H2,1H3
InChIKeyVBANTMMMGFLOLZ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.59
Rot. Bonds3

About 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one

3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one (PubChem CID 115029902) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
PubChem CID115029902
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
SMILESCOc1ccccc1C1(N=C=O)CC(=O)C1
InChIInChI=1S/C12H11NO3/c1-16-11-5-3-2-4-10(11)12(13-8-14)6-9(15)7-12/h2-5H,6-7H2,1H3
InChIKeyVBANTMMMGFLOLZ-UHFFFAOYSA-N
XLogP1.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol
CID 115039431
3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033053
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene
CID 18474449
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
9-methoxy-9-(2-methoxyphenyl)fluorene
CID 13256753
3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one
CID 115023830

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one?
The IUPAC name of 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one (CID 115029902) is 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one.
What is the SMILES notation for 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one?
The canonical SMILES for 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one is COc1ccccc1C1(N=C=O)CC(=O)C1.
What is the InChIKey of 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one?
The InChIKey is VBANTMMMGFLOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-11-5-3-2-4-10(11)12(13-8-14)6-9(15)7-12/h2-5H,6-7H2,1H3.
What are the key properties of 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one?
3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one has a molecular weight of 217.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one is sourced from PubChem (CID 115029902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).