(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H12N2O3 — CID 124536939

IUPAC(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccco1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C14H12N2O3/c17-13-11-8-3-4-9(6-8)12(11)14(18)16(13)15-7-10-2-1-5-19-10/h1-5,7-9,11-12H,6H2/b15-7-/t8-,9-,11-,12-/m0/s1
InChIKeyOSVDMVXRUNQMHC-RISXYFKCSA-N
MW256.26 g/mol
LogP1.42
Rot. Bonds2

About (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124536939) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124536939
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccco1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C14H12N2O3/c17-13-11-8-3-4-9(6-8)12(11)14(18)16(13)15-7-10-2-1-5-19-10/h1-5,7-9,11-12H,6H2/b15-7-/t8-,9-,11-,12-/m0/s1
InChIKeyOSVDMVXRUNQMHC-RISXYFKCSA-N
XLogP1.42
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
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]benzoic acid
CID 126409114
3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126408962
(1R,2R,6S,7R)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23350559
4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3962879
4-[(3-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2932053
(1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98155396
(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414426
(1R,2R,6S,7R)-4-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412673
4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
(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
(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763451

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124536939) is (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccco1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OSVDMVXRUNQMHC-RISXYFKCSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-13-11-8-3-4-9(6-8)12(11)14(18)16(13)15-7-10-2-1-5-19-10/h1-5,7-9,11-12H,6H2/b15-7-/t8-,9-,11-,12-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 256.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124536939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).