2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one

C15H16N2O3 — CID 117433524

IUPAC2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one
SMILESO=C=NC1(c2ccc(N3OCCC3=O)cc2)CCCC1
InChIInChI=1S/C15H16N2O3/c18-11-16-15(8-1-2-9-15)12-3-5-13(6-4-12)17-14(19)7-10-20-17/h3-6H,1-2,7-10H2
InChIKeyYCTGFWIEBYWCBI-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.46
Rot. Bonds3

About 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one

2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one (PubChem CID 117433524) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one
PubChem CID117433524
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one
SMILESO=C=NC1(c2ccc(N3OCCC3=O)cc2)CCCC1
InChIInChI=1S/C15H16N2O3/c18-11-16-15(8-1-2-9-15)12-3-5-13(6-4-12)17-14(19)7-10-20-17/h3-6H,1-2,7-10H2
InChIKeyYCTGFWIEBYWCBI-UHFFFAOYSA-N
XLogP2.46
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.46
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

2-[4-(1-hydroxycyclopropyl)phenyl]-1,2-oxazolidin-3-one
CID 117311947
1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione
CID 117482192
1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one
CID 117459665
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
CID 117399521
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one?
The IUPAC name of 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one (CID 117433524) is 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one is O=C=NC1(c2ccc(N3OCCC3=O)cc2)CCCC1.
What is the InChIKey of 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one?
The InChIKey is YCTGFWIEBYWCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-11-16-15(8-1-2-9-15)12-3-5-13(6-4-12)17-14(19)7-10-20-17/h3-6H,1-2,7-10H2.
What are the key properties of 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one?
2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one has a molecular weight of 272.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one is sourced from PubChem (CID 117433524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).