(NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine

C14H17N3O2 — CID 22567449

IUPAC(NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine
SMILESCN(C)C1COc2c(/C=N/O)ccc3[nH]cc(c23)C1
InChIInChI=1S/C14H17N3O2/c1-17(2)11-5-10-6-15-12-4-3-9(7-16-18)14(13(10)12)19-8-11/h3-4,6-7,11,15,18H,5,8H2,1-2H3/b16-7+
InChIKeyRJVBQMQKNMJOSA-FRKPEAEDSA-N
MW259.31 g/mol
LogP1.84
Rot. Bonds2

About (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine

(NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine (PubChem CID 22567449) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine
PubChem CID22567449
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine
SMILESCN(C)C1COc2c(/C=N/O)ccc3[nH]cc(c23)C1
InChIInChI=1S/C14H17N3O2/c1-17(2)11-5-10-6-15-12-4-3-9(7-16-18)14(13(10)12)19-8-11/h3-4,6-7,11,15,18H,5,8H2,1-2H3/b16-7+
InChIKeyRJVBQMQKNMJOSA-FRKPEAEDSA-N
XLogP1.84
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.84
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 (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine (CID 22567449) is (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine is CN(C)C1COc2c(/C=N/O)ccc3[nH]cc(c23)C1.
What is the InChIKey of (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine?
The InChIKey is RJVBQMQKNMJOSA-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17(2)11-5-10-6-15-12-4-3-9(7-16-18)14(13(10)12)19-8-11/h3-4,6-7,11,15,18H,5,8H2,1-2H3/b16-7+.
What are the key properties of (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine?
(NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine has a molecular weight of 259.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[11-(dimethylamino)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-yl]methylidene]hydroxylamine is sourced from PubChem (CID 22567449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).