(1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide

C11H17N3O3 — CID 805360

IUPAC(1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@]12CC[C@@H]3C[C@@]1(C(N)=O)N([N+](=O)[O-])C[C@@]32C
InChIInChI=1S/C11H17N3O3/c1-9-6-13(14(16)17)11(8(12)15)5-7(9)3-4-10(9,11)2/h7H,3-6H2,1-2H3,(H2,12,15)/t7-,9+,10-,11+/m1/s1
InChIKeyUWJNPVCWVBHAMS-DQDDRIPDSA-N
MW239.27 g/mol
LogP0.54
Rot. Bonds2

About (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide

(1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide (PubChem CID 805360) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
PubChem CID805360
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@]12CC[C@@H]3C[C@@]1(C(N)=O)N([N+](=O)[O-])C[C@@]32C
InChIInChI=1S/C11H17N3O3/c1-9-6-13(14(16)17)11(8(12)15)5-7(9)3-4-10(9,11)2/h7H,3-6H2,1-2H3,(H2,12,15)/t7-,9+,10-,11+/m1/s1
InChIKeyUWJNPVCWVBHAMS-DQDDRIPDSA-N
XLogP0.54
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The IUPAC name of (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide (CID 805360) is (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The canonical SMILES for (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide is C[C@]12CC[C@@H]3C[C@@]1(C(N)=O)N([N+](=O)[O-])C[C@@]32C.
What is the InChIKey of (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The InChIKey is UWJNPVCWVBHAMS-DQDDRIPDSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-9-6-13(14(16)17)11(8(12)15)5-7(9)3-4-10(9,11)2/h7H,3-6H2,1-2H3,(H2,12,15)/t7-,9+,10-,11+/m1/s1.
What are the key properties of (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
(1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide has a molecular weight of 239.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide is sourced from PubChem (CID 805360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).