4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one

C7H9NO2 — CID 12665307

IUPAC4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2CCCCC12
InChIInChI=1S/C7H9NO2/c9-7-5-3-1-2-4-6(5)8-10-7/h5H,1-4H2
InChIKeyDQKOZLPDUBCLKT-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.09
Rot. Bonds

About 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one

4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one (PubChem CID 12665307) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one
PubChem CID12665307
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2CCCCC12
InChIInChI=1S/C7H9NO2/c9-7-5-3-1-2-4-6(5)8-10-7/h5H,1-4H2
InChIKeyDQKOZLPDUBCLKT-UHFFFAOYSA-N
XLogP1.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-Methylbutyl)-4,5-dihydro-1,2-oxazol-5-one
CID 137648546
3-Cyclobutyl-4,5-dihydro-1,2-oxazol-5-one
CID 83845394
Cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-
CID 137229449
cyclohexanone O-(cyclohexylcarbonyl)oxime
CID 4948327
cyclopentanone O-cyclohexylcarbonyloxime
CID 129750187
cycloheptanone O-cyclohexylcarbonyloxime
CID 129750357
2-(4-Hydroxyiminocyclohexyl)acetic acid
CID 11240737
2-[(2E)-2-hydroxyiminocyclopentyl]acetic acid
CID 14215734
4-(Hydroxyimino)cyclohexane-1-carboxylic acid
CID 21569312
lithium (2Z)-3-cyclohexyl-2-hydroxyiminopropanoate
CID 23717149
3-Cyclopentylisoxazol-5(4H)-one
CID 45099073
3-cyclohexyl-4H-1,2-oxazol-5-one
CID 58226143

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one?
The IUPAC name of 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one (CID 12665307) is 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one.
What is the SMILES notation for 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one?
The canonical SMILES for 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one is O=C1ON=C2CCCCC12.
What is the InChIKey of 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one?
The InChIKey is DQKOZLPDUBCLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7-5-3-1-2-4-6(5)8-10-7/h5H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one?
4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one has a molecular weight of 139.15 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one is sourced from PubChem (CID 12665307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).