(NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine

C12H19NO3 — CID 10082381

IUPAC(NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine
SMILESO/N=C1\CC[C@@H]2CC3(CC[C@H]2C1)OCCO3
InChIInChI=1S/C12H19NO3/c14-13-11-2-1-10-8-12(15-5-6-16-12)4-3-9(10)7-11/h9-10,14H,1-8H2/b13-11+/t9-,10+/m0/s1
InChIKeyIWNWVJIZKUXKTH-ASGAHOKESA-N
MW225.29 g/mol
LogP2.16
Rot. Bonds

About (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine

(NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine (PubChem CID 10082381) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine
PubChem CID10082381
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine
SMILESO/N=C1\CC[C@@H]2CC3(CC[C@H]2C1)OCCO3
InChIInChI=1S/C12H19NO3/c14-13-11-2-1-10-8-12(15-5-6-16-12)4-3-9(10)7-11/h9-10,14H,1-8H2/b13-11+/t9-,10+/m0/s1
InChIKeyIWNWVJIZKUXKTH-ASGAHOKESA-N
XLogP2.16
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.16
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 (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine (CID 10082381) is (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine is O/N=C1\CC[C@@H]2CC3(CC[C@H]2C1)OCCO3.
What is the InChIKey of (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine?
The InChIKey is IWNWVJIZKUXKTH-ASGAHOKESA-N. The full InChI is InChI=1S/C12H19NO3/c14-13-11-2-1-10-8-12(15-5-6-16-12)4-3-9(10)7-11/h9-10,14H,1-8H2/b13-11+/t9-,10+/m0/s1.
What are the key properties of (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine?
(NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine has a molecular weight of 225.29 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4aR,8aS)-spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-ylidene]hydroxylamine is sourced from PubChem (CID 10082381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).