3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime

C10H14N2O2 — CID 5407249

IUPAC(NZ)-N-(3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
SMILESCCCC1=NOC2=C1/C(=N\O)/CCC2
InChIInChI=1S/C10H14N2O2/c1-2-4-8-10-7(11-13)5-3-6-9(10)14-12-8/h13H,2-6H2,1H3/b11-7-
InChIKeyVHGZNFIFFJMVTP-XFFZJAGNSA-N
MW194.23 g/mol
LogP2.00
Rot. Bonds2

About 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime

3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime (PubChem CID 5407249) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (NZ)-N-(3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
PubChem CID5407249
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(NZ)-N-(3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
SMILESCCCC1=NOC2=C1/C(=N\O)/CCC2
InChIInChI=1S/C10H14N2O2/c1-2-4-8-10-7(11-13)5-3-6-9(10)14-12-8/h13H,2-6H2,1H3/b11-7-
InChIKeyVHGZNFIFFJMVTP-XFFZJAGNSA-N
XLogP2.00
TPSA58.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity230

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime?
The IUPAC name of 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime (CID 5407249) is (NZ)-N-(3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine.
What is the SMILES notation for 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime?
The canonical SMILES for 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime is CCCC1=NOC2=C1/C(=N\O)/CCC2.
What is the InChIKey of 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime?
The InChIKey is VHGZNFIFFJMVTP-XFFZJAGNSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-4-8-10-7(11-13)5-3-6-9(10)14-12-8/h13H,2-6H2,1H3/b11-7-.
What are the key properties of 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime?
3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime has a molecular weight of 194.23 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime is sourced from PubChem (CID 5407249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).