3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one

C11H8ClNO2 — CID 115033053

IUPAC3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one
SMILESO=C=NC1(c2ccccc2Cl)CC(=O)C1
InChIInChI=1S/C11H8ClNO2/c12-10-4-2-1-3-9(10)11(13-7-14)5-8(15)6-11/h1-4H,5-6H2
InChIKeyVZRJIWIGOQLMTO-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.23
Rot. Bonds2

About 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one

3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one (PubChem CID 115033053) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one
PubChem CID115033053
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one
SMILESO=C=NC1(c2ccccc2Cl)CC(=O)C1
InChIInChI=1S/C11H8ClNO2/c12-10-4-2-1-3-9(10)11(13-7-14)5-8(15)6-11/h1-4H,5-6H2
InChIKeyVZRJIWIGOQLMTO-UHFFFAOYSA-N
XLogP2.23
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.23
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

1-chloro-2-(1-isocyanato-3-methylcyclobutyl)benzene
CID 115033070
3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
CID 115029902
3-(3-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033054
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
3-amino-3-(2-chlorophenyl)cyclobutan-1-one
CID 115020473
7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene
CID 18474449
3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one
CID 115023830
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
3,3-bis(2-chlorophenyl)cyclopentan-1-one
CID 142095772
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
2-(2-chlorophenyl)-2-[2-(2-chlorophenyl)-1,3-dioxoinden-2-yl]indene-1,3-dione
CID 10052078

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one?
The IUPAC name of 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one (CID 115033053) is 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one is O=C=NC1(c2ccccc2Cl)CC(=O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one?
The InChIKey is VZRJIWIGOQLMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-10-4-2-1-3-9(10)11(13-7-14)5-8(15)6-11/h1-4H,5-6H2.
What are the key properties of 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one?
3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one has a molecular weight of 221.64 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one is sourced from PubChem (CID 115033053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).