(NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine

C12H9NO2 — CID 121008796

IUPAC(NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine
SMILESO/N=C1/COc2cccc3cccc1c23
InChIInChI=1S/C12H9NO2/c14-13-10-7-15-11-6-2-4-8-3-1-5-9(10)12(8)11/h1-6,14H,7H2/b13-10-
InChIKeyBNEJWIQGAOLNQD-RAXLEYEMSA-N
MW199.21 g/mol
LogP2.41
Rot. Bonds

About (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine

(NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine (PubChem CID 121008796) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine
PubChem CID121008796
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name(NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine
SMILESO/N=C1/COc2cccc3cccc1c23
InChIInChI=1S/C12H9NO2/c14-13-10-7-15-11-6-2-4-8-3-1-5-9(10)12(8)11/h1-6,14H,7H2/b13-10-
InChIKeyBNEJWIQGAOLNQD-RAXLEYEMSA-N
XLogP2.41
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine (CID 121008796) is (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine is O/N=C1/COc2cccc3cccc1c23.
What is the InChIKey of (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine?
The InChIKey is BNEJWIQGAOLNQD-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H9NO2/c14-13-10-7-15-11-6-2-4-8-3-1-5-9(10)12(8)11/h1-6,14H,7H2/b13-10-.
What are the key properties of (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine?
(NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine has a molecular weight of 199.21 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine is sourced from PubChem (CID 121008796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).