4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H17N3O5 — CID 2860916

IUPAC4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C21H17N3O5/c1-11-2-5-14(24(27)28)9-16(11)17-7-6-15(29-17)10-22-23-20(25)18-12-3-4-13(8-12)19(18)21(23)26/h2-7,9-10,12-13,18-19H,8H2,1H3
InChIKeyNUFOTTDVOQMOLQ-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.30
Rot. Bonds4

About 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2860916) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2860916
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C21H17N3O5/c1-11-2-5-14(24(27)28)9-16(11)17-7-6-15(29-17)10-22-23-20(25)18-12-3-4-13(8-12)19(18)21(23)26/h2-7,9-10,12-13,18-19H,8H2,1H3
InChIKeyNUFOTTDVOQMOLQ-UHFFFAOYSA-N
XLogP3.30
TPSA106.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.30
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'}

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Related Compounds

(1R,2S,6S,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119278
(1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763468
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-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3293700
4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5342444
(1S,2R,6S,7S,8R,10R)-4-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124837112
(1S,2R,6S,7S,8R,10S)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124751785
(1S,2S,6R,7S,8S,10R)-4-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716418
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126412910
(1S,2R,6R,7S,8S,10R)-4-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124832094
(1R,2S,6R,7R)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412028
(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126093893

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2860916) is 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)o1.
What is the InChIKey of 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is NUFOTTDVOQMOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-11-2-5-14(24(27)28)9-16(11)17-7-6-15(29-17)10-22-23-20(25)18-12-3-4-13(8-12)19(18)21(23)26/h2-7,9-10,12-13,18-19H,8H2,1H3.
What are the key properties of 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 391.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2860916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).