N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine

C12H13N3O5 — CID 125033775

IUPACN-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine
SMILESO=[N+]([O-])C1([N+](=O)[O-])[C@@H]2C[C@@H]3/C(=N/O)[C@@H]4C[C@@H]1[C@H]1[C@H]2[C@@H]3[C@@H]14
InChIInChI=1S/C12H13N3O5/c16-13-11-3-1-5-9-7(3)8-4(11)2-6(10(8)9)12(5,14(17)18)15(19)20/h3-10,16H,1-2H2/b13-11-/t3-,4+,5+,6+,7-,8-,9+,10+/m0/s1
InChIKeyDVIHSUYDZGBEPA-PGSWXRJHSA-N
MW279.25 g/mol
LogP0.84
Rot. Bonds2

About N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine

N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine (PubChem CID 125033775) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine
PubChem CID125033775
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC NameN-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine
SMILESO=[N+]([O-])C1([N+](=O)[O-])[C@@H]2C[C@@H]3/C(=N/O)[C@@H]4C[C@@H]1[C@H]1[C@H]2[C@@H]3[C@@H]14
InChIInChI=1S/C12H13N3O5/c16-13-11-3-1-5-9-7(3)8-4(11)2-6(10(8)9)12(5,14(17)18)15(19)20/h3-10,16H,1-2H2/b13-11-/t3-,4+,5+,6+,7-,8-,9+,10+/m0/s1
InChIKeyDVIHSUYDZGBEPA-PGSWXRJHSA-N
XLogP0.84
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine?
The IUPAC name of N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine (CID 125033775) is N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine.
What is the SMILES notation for N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine?
The canonical SMILES for N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine is O=[N+]([O-])C1([N+](=O)[O-])[C@@H]2C[C@@H]3/C(=N/O)[C@@H]4C[C@@H]1[C@H]1[C@H]2[C@@H]3[C@@H]14.
What is the InChIKey of N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine?
The InChIKey is DVIHSUYDZGBEPA-PGSWXRJHSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-13-11-3-1-5-9-7(3)8-4(11)2-6(10(8)9)12(5,14(17)18)15(19)20/h3-10,16H,1-2H2/b13-11-/t3-,4+,5+,6+,7-,8-,9+,10+/m0/s1.
What are the key properties of N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine?
N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine has a molecular weight of 279.25 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,5R,7R,8R,9R,10S,11S)-6,6-dinitro-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanylidene]hydroxylamine is sourced from PubChem (CID 125033775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).