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

C19H14N4O4 — CID 98645461

IUPAC4-[(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
SMILESN#Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O4/c20-8-10-1-2-11(14(7-10)23(26)27)9-21-22-17(24)15-12-3-4-13(16(15)18(22)25)19(12)5-6-19/h1-4,7,9,12-13,15-16H,5-6H2/b21-9-/t12-,13-,15-,16+/m1/s1
InChIKeyGLDDWSQVBNYEPI-MAOKVSJJSA-N
MW362.35 g/mol
LogP2.00
Rot. Bonds3

About 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

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 (PubChem CID 98645461) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID98645461
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name4-[(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
SMILESN#Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O4/c20-8-10-1-2-11(14(7-10)23(26)27)9-21-22-17(24)15-12-3-4-13(16(15)18(22)25)19(12)5-6-19/h1-4,7,9,12-13,15-16H,5-6H2/b21-9-/t12-,13-,15-,16+/m1/s1
InChIKeyGLDDWSQVBNYEPI-MAOKVSJJSA-N
XLogP2.00
TPSA116.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 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 with MolForge

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Related Compounds

4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile
CID 3506919
(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
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
(1R,2R,6S,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645337
(1R,2S,6S,7R)-4-[(Z)-(2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98139920
(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5413546
4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 46738509
4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
CID 91619868
(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
4-[(E)-(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5342402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is GLDDWSQVBNYEPI-MAOKVSJJSA-N. The full InChI is InChI=1S/C19H14N4O4/c20-8-10-1-2-11(14(7-10)23(26)27)9-21-22-17(24)15-12-3-4-13(16(15)18(22)25)19(12)5-6-19/h1-4,7,9,12-13,15-16H,5-6H2/b21-9-/t12-,13-,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 362.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98645461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).