(1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate

C17H19N2O3- — CID 11887672

IUPAC(1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(N/N=C1\[C@@H]2CCC[C@H]1CC(C(=O)[O-])C2)c1ccccc1
InChIInChI=1S/C17H20N2O3/c20-16(11-5-2-1-3-6-11)19-18-15-12-7-4-8-13(15)10-14(9-12)17(21)22/h1-3,5-6,12-14H,4,7-10H2,(H,19,20)(H,21,22)/p-1/b18-15-/t12-,13+,14?/m0/s1
InChIKeyAXFPWIVHCXHDGM-PJULPCJLSA-M
MW299.35 g/mol
LogP1.35
Rot. Bonds3

About (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate

(1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 11887672) has the molecular formula C17H19N2O3- and a molecular weight of 299.35 g/mol. Its IUPAC name is (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name(1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate
PubChem CID11887672
Molecular FormulaC17H19N2O3-
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(N/N=C1\[C@@H]2CCC[C@H]1CC(C(=O)[O-])C2)c1ccccc1
InChIInChI=1S/C17H20N2O3/c20-16(11-5-2-1-3-6-11)19-18-15-12-7-4-8-13(15)10-14(9-12)17(21)22/h1-3,5-6,12-14H,4,7-10H2,(H,19,20)(H,21,22)/p-1/b18-15-/t12-,13+,14?/m0/s1
InChIKeyAXFPWIVHCXHDGM-PJULPCJLSA-M
XLogP1.35
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate (CID 11887672) is (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate is O=C(N/N=C1\[C@@H]2CCC[C@H]1CC(C(=O)[O-])C2)c1ccccc1.
What is the InChIKey of (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is AXFPWIVHCXHDGM-PJULPCJLSA-M. The full InChI is InChI=1S/C17H20N2O3/c20-16(11-5-2-1-3-6-11)19-18-15-12-7-4-8-13(15)10-14(9-12)17(21)22/h1-3,5-6,12-14H,4,7-10H2,(H,19,20)(H,21,22)/p-1/b18-15-/t12-,13+,14?/m0/s1.
What are the key properties of (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate?
(1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-(benzoylhydrazinylidene)bicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 11887672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).