chromen-2-one;4,5-dihydro-1,2-oxazole

C12H11NO3 — CID 174885895

IUPACchromen-2-one;4,5-dihydro-1,2-oxazole
SMILESC1=NOCC1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C3H5NO/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-5-3-1/h1-6H;2H,1,3H2
InChIKeyXRZWYPNHRHAWST-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.19
Rot. Bonds

About chromen-2-one;4,5-dihydro-1,2-oxazole

chromen-2-one;4,5-dihydro-1,2-oxazole (PubChem CID 174885895) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is chromen-2-one;4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Namechromen-2-one;4,5-dihydro-1,2-oxazole
PubChem CID174885895
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namechromen-2-one;4,5-dihydro-1,2-oxazole
SMILESC1=NOCC1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C3H5NO/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-5-3-1/h1-6H;2H,1,3H2
InChIKeyXRZWYPNHRHAWST-UHFFFAOYSA-N
XLogP2.19
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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chromen-2-one;oxepan-2-one;oxolan-2-one
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CID 155018405
bis(chromen-2-one);3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,41,43,45,47,51,53,55,57,59,61,63,65,67,69,71,73-dotriacontazapentacosacyclo[35.3.3.36,7.311,12.316,17.321,22.326,27.331,32.22,41.236,43.13,40.15,8.110,13.115,18.120,23.125,28.130,33.135,38.145,51.147,73.153,55.157,59.161,63.165,67.169,71]octacontane-44,46,48,49,50,52,54,56,58,60,62,64,66,68,70,72-hexadecone;dihydrate
CID 139190164
chromen-2-one;bis(prop-2-enoic acid)
CID 175490612
acridin-9-amine;chromen-2-one;hydrochloride
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CID 90964935
CID 90964935
chromen-2-one;3-methylfuran
CID 174615885

Frequently Asked Questions

What is the IUPAC name of chromen-2-one;4,5-dihydro-1,2-oxazole?
The IUPAC name of chromen-2-one;4,5-dihydro-1,2-oxazole (CID 174885895) is chromen-2-one;4,5-dihydro-1,2-oxazole.
What is the SMILES notation for chromen-2-one;4,5-dihydro-1,2-oxazole?
The canonical SMILES for chromen-2-one;4,5-dihydro-1,2-oxazole is C1=NOCC1.O=c1ccc2ccccc2o1.
What is the InChIKey of chromen-2-one;4,5-dihydro-1,2-oxazole?
The InChIKey is XRZWYPNHRHAWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C3H5NO/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-5-3-1/h1-6H;2H,1,3H2.
What are the key properties of chromen-2-one;4,5-dihydro-1,2-oxazole?
chromen-2-one;4,5-dihydro-1,2-oxazole has a molecular weight of 217.22 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one;4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 174885895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).