5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole

C11H10N2O2 — CID 142914069

IUPAC5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole
SMILESCc1noc(C2=CCCC=C2)c1N=C=O
InChIInChI=1S/C11H10N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h3,5-6H,2,4H2,1H3
InChIKeyKHDCAUPGPWWTHE-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.68
Rot. Bonds2

About 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole

5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole (PubChem CID 142914069) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole
PubChem CID142914069
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole
SMILESCc1noc(C2=CCCC=C2)c1N=C=O
InChIInChI=1S/C11H10N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h3,5-6H,2,4H2,1H3
InChIKeyKHDCAUPGPWWTHE-UHFFFAOYSA-N
XLogP2.68
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.68
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

4-isocyanato-3-methyl-5-phenyl-1,2-oxazole
CID 2776517
3-cyclohexa-1,5-dien-1-yl-1,2-oxazole-5-carboxylic acid
CID 121448158
2-isocyanato-1-methylcyclohexa-1,3-diene
CID 163462349
acetaldehyde;1-cyclohexa-1,5-dien-1-yl-4-methylbenzene;propane
CID 168915570
2-cyclohexa-1,5-dien-1-ylpyrimidine
CID 19608834
5-(4-chlorophenyl)-3-isocyanato-4-methyl-1,2-oxazole
CID 83918911
2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole
CID 89299680
1-cyclohexa-1,5-dien-1-yl-2,4-dimethylbenzene
CID 174023509
6-cyclohexa-1,5-dien-1-yl-5H-pyrrolo[2,3-b]pyrazine
CID 142862894
[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate
CID 155071152
2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid
CID 175972190
(1R)-1-cyclohexa-1,5-dien-1-ylethanol
CID 101132775

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole (CID 142914069) is 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole is Cc1noc(C2=CCCC=C2)c1N=C=O.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole?
The InChIKey is KHDCAUPGPWWTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h3,5-6H,2,4H2,1H3.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole?
5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole has a molecular weight of 202.21 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-4-isocyanato-3-methyl-1,2-oxazole is sourced from PubChem (CID 142914069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).