1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one

C14H17NO2 — CID 3245761

IUPAC1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
SMILESCN1C(=O)OC2(C)CCc3ccccc3C12C
InChIInChI=1S/C14H17NO2/c1-13-9-8-10-6-4-5-7-11(10)14(13,2)15(3)12(16)17-13/h4-7H,8-9H2,1-3H3
InChIKeyCTDWXPWFRVKRSF-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.69
Rot. Bonds

About 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one

1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one (PubChem CID 3245761) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
PubChem CID3245761
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
SMILESCN1C(=O)OC2(C)CCc3ccccc3C12C
InChIInChI=1S/C14H17NO2/c1-13-9-8-10-6-4-5-7-11(10)14(13,2)15(3)12(16)17-13/h4-7H,8-9H2,1-3H3
InChIKeyCTDWXPWFRVKRSF-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
The IUPAC name of 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one (CID 3245761) is 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one.
What is the SMILES notation for 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
The canonical SMILES for 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one is CN1C(=O)OC2(C)CCc3ccccc3C12C.
What is the InChIKey of 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
The InChIKey is CTDWXPWFRVKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13-9-8-10-6-4-5-7-11(10)14(13,2)15(3)12(16)17-13/h4-7H,8-9H2,1-3H3.
What are the key properties of 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,9b-trimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one is sourced from PubChem (CID 3245761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).