(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

C18H15N3O6 — CID 135848193

IUPAC(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
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cc([N+](=O)[O-])c(O)cc1O)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H15N3O6/c22-12-6-13(23)11(21(26)27)5-8(12)7-19-20-16(24)14-9-1-2-10(15(14)17(20)25)18(9)3-4-18/h1-2,5-7,9-10,14-15,22-23H,3-4H2/b19-7-/t9-,10+,14-,15-/m0/s1
InChIKeyRFANXZJDXURZHL-WMSLEFNZSA-N
MW369.33 g/mol
LogP1.54
Rot. Bonds3

About (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

(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 (PubChem CID 135848193) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135848193
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name(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
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cc([N+](=O)[O-])c(O)cc1O)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H15N3O6/c22-12-6-13(23)11(21(26)27)5-8(12)7-19-20-16(24)14-9-1-2-10(15(14)17(20)25)18(9)3-4-18/h1-2,5-7,9-10,14-15,22-23H,3-4H2/b19-7-/t9-,10+,14-,15-/m0/s1
InChIKeyRFANXZJDXURZHL-WMSLEFNZSA-N
XLogP1.54
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(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
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
(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
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
(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
(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
(1S,2S,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136738025
4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate
CID 11881582
(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
(1R,2R,6S,7R)-4-[(5-hydroxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409558
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2865741

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cc([N+](=O)[O-])c(O)cc1O)[C@@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (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?
The InChIKey is RFANXZJDXURZHL-WMSLEFNZSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-12-6-13(23)11(21(26)27)5-8(12)7-19-20-16(24)14-9-1-2-10(15(14)17(20)25)18(9)3-4-18/h1-2,5-7,9-10,14-15,22-23H,3-4H2/b19-7-/t9-,10+,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135848193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).