1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine

C10H10O2 — CID 13149080

IUPAC1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
SMILESc1ccc2c(c1)OCCC1OC21
InChIInChI=1S/C10H10O2/c1-2-4-8-7(3-1)10-9(12-10)5-6-11-8/h1-4,9-10H,5-6H2
InChIKeyXVFOJIDWVXVMAE-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.91
Rot. Bonds

About 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine

1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine (PubChem CID 13149080) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine.

Molecular Properties

Compound Name1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
PubChem CID13149080
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
SMILESc1ccc2c(c1)OCCC1OC21
InChIInChI=1S/C10H10O2/c1-2-4-8-7(3-1)10-9(12-10)5-6-11-8/h1-4,9-10H,5-6H2
InChIKeyXVFOJIDWVXVMAE-UHFFFAOYSA-N
XLogP1.91
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
(4R)-N-iodo-3,4-dihydro-2H-chromen-4-amine
CID 163411426
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one
CID 70394255
S-(3,4-dihydro-2H-chromen-4-yl)thiohydroxylamine
CID 57083074
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
(4S)-3,4-dihydro-2H-chromene-4-carbonitrile
CID 51669858
ethane;N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 143399161
1,3-benzodioxol-5-yl(3,4-dihydro-2H-chromen-4-yl)methanone
CID 63709213
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 94197081
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717

Frequently Asked Questions

What is the IUPAC name of 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine?
The IUPAC name of 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine (CID 13149080) is 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine.
What is the SMILES notation for 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine?
The canonical SMILES for 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine is c1ccc2c(c1)OCCC1OC21.
What is the InChIKey of 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine?
The InChIKey is XVFOJIDWVXVMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-2-4-8-7(3-1)10-9(12-10)5-6-11-8/h1-4,9-10H,5-6H2.
What are the key properties of 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine?
1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine has a molecular weight of 162.19 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine is sourced from PubChem (CID 13149080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).