8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

C17H14ClNO2 — CID 23178321

IUPAC8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESCc1cccc(C23OCCN2C(=O)c2ccc(Cl)cc23)c1
InChIInChI=1S/C17H14ClNO2/c1-11-3-2-4-12(9-11)17-15-10-13(18)5-6-14(15)16(20)19(17)7-8-21-17/h2-6,9-10H,7-8H2,1H3
InChIKeyCPVGHRNRYFUCCS-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.34
Rot. Bonds1

About 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (PubChem CID 23178321) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one.

Molecular Properties

Compound Name8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
PubChem CID23178321
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESCc1cccc(C23OCCN2C(=O)c2ccc(Cl)cc23)c1
InChIInChI=1S/C17H14ClNO2/c1-11-3-2-4-12(9-11)17-15-10-13(18)5-6-14(15)16(20)19(17)7-8-21-17/h2-6,9-10H,7-8H2,1H3
InChIKeyCPVGHRNRYFUCCS-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The IUPAC name of 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (CID 23178321) is 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one.
What is the SMILES notation for 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The canonical SMILES for 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is Cc1cccc(C23OCCN2C(=O)c2ccc(Cl)cc23)c1.
What is the InChIKey of 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The InChIKey is CPVGHRNRYFUCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-11-3-2-4-12(9-11)17-15-10-13(18)5-6-14(15)16(20)19(17)7-8-21-17/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one has a molecular weight of 299.76 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9b-(3-methylphenyl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is sourced from PubChem (CID 23178321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).