(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H16N4O4 — CID 126410470

IUPAC(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H16N4O4/c25-19-17-12-3-4-13(10-12)18(17)20(26)23(19)21-11-16-2-1-9-22(16)14-5-7-15(8-6-14)24(27)28/h1-9,11-13,17-18H,10H2/t12-,13-,17-,18+/m0/s1
InChIKeyJJDFHTNLCYXLIA-DSIZOQBWSA-N
MW376.37 g/mol
LogP2.53
Rot. Bonds4

About (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126410470) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126410470
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H16N4O4/c25-19-17-12-3-4-13(10-12)18(17)20(26)23(19)21-11-16-2-1-9-22(16)14-5-7-15(8-6-14)24(27)28/h1-9,11-13,17-18H,10H2/t12-,13-,17-,18+/m0/s1
InChIKeyJJDFHTNLCYXLIA-DSIZOQBWSA-N
XLogP2.53
TPSA97.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411774
(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414088
(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413542
4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3962879
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(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,2S,6R,7R)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410600
4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3945664
(1R,2S,6R,7R)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409069
(1R,2S,6R,7R)-4-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412017
(1R,2R,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734890

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126410470) is (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JJDFHTNLCYXLIA-DSIZOQBWSA-N. The full InChI is InChI=1S/C20H16N4O4/c25-19-17-12-3-4-13(10-12)18(17)20(26)23(19)21-11-16-2-1-9-22(16)14-5-7-15(8-6-14)24(27)28/h1-9,11-13,17-18H,10H2/t12-,13-,17-,18+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 376.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126410470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).