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

C18H16N2O4 — CID 124763481

IUPAC(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-9-2-3-10(8-13(9)20(23)24)19-16(21)14-11-4-5-12(15(14)17(19)22)18(11)6-7-18/h2-5,8,11-12,14-15H,6-7H2,1H3/t11-,12-,14-,15-/m1/s1
InChIKeyOJTCDNPDVDMLQF-QHSBEEBCSA-N
MW324.34 g/mol
LogP2.60
Rot. Bonds2

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

(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 124763481) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID124763481
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-9-2-3-10(8-13(9)20(23)24)19-16(21)14-11-4-5-12(15(14)17(19)22)18(11)6-7-18/h2-5,8,11-12,14-15H,6-7H2,1H3/t11-,12-,14-,15-/m1/s1
InChIKeyOJTCDNPDVDMLQF-QHSBEEBCSA-N
XLogP2.60
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.60
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,7S)-4-(3,4-dimethylphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6542380
(1R,2R,6S,7S,8S,10S)-4-(4-methyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50903796
(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 749867
(1R,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98201456
(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
(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827
(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544978
(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897681
(1S,2S,6S,7S)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98048120
(1S,2S,6S,7R)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11880190
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100811738

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 124763481) is (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1[N+](=O)[O-].
What is the InChIKey of (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is OJTCDNPDVDMLQF-QHSBEEBCSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-9-2-3-10(8-13(9)20(23)24)19-16(21)14-11-4-5-12(15(14)17(19)22)18(11)6-7-18/h2-5,8,11-12,14-15H,6-7H2,1H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)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 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 124763481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).