(2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide

C16H19N3O2 — CID 135403980

IUPAC(2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide
SMILESNC(=O)/C(=N/O)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C16H19N3O2/c17-15(20)14(19-21)13-12-7-3-2-6-11(12)10-16(18-13)8-4-1-5-9-16/h2-3,6-7,21H,1,4-5,8-10H2,(H2,17,20)/b19-14+
InChIKeyQFRZZOJPRPSCKZ-XMHGGMMESA-N
MW285.35 g/mol
LogP2.05
Rot. Bonds2

About (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide

(2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide (PubChem CID 135403980) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide
PubChem CID135403980
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide
SMILESNC(=O)/C(=N/O)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C16H19N3O2/c17-15(20)14(19-21)13-12-7-3-2-6-11(12)10-16(18-13)8-4-1-5-9-16/h2-3,6-7,21H,1,4-5,8-10H2,(H2,17,20)/b19-14+
InChIKeyQFRZZOJPRPSCKZ-XMHGGMMESA-N
XLogP2.05
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
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 (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide?
The IUPAC name of (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide (CID 135403980) is (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide.
What is the SMILES notation for (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide?
The canonical SMILES for (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide is NC(=O)/C(=N/O)C1=NC2(CCCCC2)Cc2ccccc21.
What is the InChIKey of (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide?
The InChIKey is QFRZZOJPRPSCKZ-XMHGGMMESA-N. The full InChI is InChI=1S/C16H19N3O2/c17-15(20)14(19-21)13-12-7-3-2-6-11(12)10-16(18-13)8-4-1-5-9-16/h2-3,6-7,21H,1,4-5,8-10H2,(H2,17,20)/b19-14+.
What are the key properties of (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide?
(2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide has a molecular weight of 285.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide is sourced from PubChem (CID 135403980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).