(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H16N2O4 — CID 11906360

IUPAC(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C18H16N2O4/c21-16-14-12-5-6-13(18(12)7-8-18)15(14)17(22)19(16)9-10-1-3-11(4-2-10)20(23)24/h1-6,12-15H,7-9H2/t12-,13+,14-,15+
InChIKeyAZAGKUWCVIURNI-NMWPEEMBSA-N
MW324.34 g/mol
LogP2.29
Rot. Bonds3

About (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 11906360) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID11906360
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C18H16N2O4/c21-16-14-12-5-6-13(18(12)7-8-18)15(14)17(22)19(16)9-10-1-3-11(4-2-10)20(23)24/h1-6,12-15H,7-9H2/t12-,13+,14-,15+
InChIKeyAZAGKUWCVIURNI-NMWPEEMBSA-N
XLogP2.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 126386476
(1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 126382020
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
(1S,2R,6S,7S)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069171
(1R,2R,6S,7R)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198189
4-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2895063
(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198491
(1R,2S,6S,7R)-4-(2-methyl-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98247564
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(1S,2S,6S,7S)-4-(2-methoxy-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069170
(1S,2S,6S,7S)-4-(2-methoxy-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98070346

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 11906360) is (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2C12CC2.
What is the InChIKey of (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is AZAGKUWCVIURNI-NMWPEEMBSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16-14-12-5-6-13(18(12)7-8-18)15(14)17(22)19(16)9-10-1-3-11(4-2-10)20(23)24/h1-6,12-15H,7-9H2/t12-,13+,14-,15+.
What are the key properties of (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 324.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 11906360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).