(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C19H15N3O6 — CID 124763452

IUPAC(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]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)N1/N=C\c1cc3c(cc1[N+](=O)[O-])OCO3)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C19H15N3O6/c23-17-15-10-1-2-11(19(10)3-4-19)16(15)18(24)21(17)20-7-9-5-13-14(28-8-27-13)6-12(9)22(25)26/h1-2,5-7,10-11,15-16H,3-4,8H2/b20-7-/t10-,11-,15-,16+/m1/s1
InChIKeyMRWFAVQHZKOANW-CCSJZWQESA-N
MW381.34 g/mol
LogP1.85
Rot. Bonds3

About (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 124763452) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID124763452
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]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)N1/N=C\c1cc3c(cc1[N+](=O)[O-])OCO3)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C19H15N3O6/c23-17-15-10-1-2-11(19(10)3-4-19)16(15)18(24)21(17)20-7-9-5-13-14(28-8-27-13)6-12(9)22(25)26/h1-2,5-7,10-11,15-16H,3-4,8H2/b20-7-/t10-,11-,15-,16+/m1/s1
InChIKeyMRWFAVQHZKOANW-CCSJZWQESA-N
XLogP1.85
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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'}

Analyze (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124717200
(1S,2S,6S,7R)-4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 135848193
4-[(Z)-[(1R,2S,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-3-nitrobenzonitrile
CID 98645461
8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2532499
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
2-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-4-nitrophenolate
CID 11905213
(1S,2S,6S,7R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6541522
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7218988
(1R,2R,6S,7S)-4-[(Z)-(2-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136663089
(1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412450
(1S,2R,6S,7R)-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7457887

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 124763452) is (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]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,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]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)N1/N=C\c1cc3c(cc1[N+](=O)[O-])OCO3)[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is MRWFAVQHZKOANW-CCSJZWQESA-N. The full InChI is InChI=1S/C19H15N3O6/c23-17-15-10-1-2-11(19(10)3-4-19)16(15)18(24)21(17)20-7-9-5-13-14(28-8-27-13)6-12(9)22(25)26/h1-2,5-7,10-11,15-16H,3-4,8H2/b20-7-/t10-,11-,15-,16+/m1/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 381.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 124763452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).