(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H18N2O6 — CID 68539569

IUPAC(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H18N2O6/c1-25-13-8-12(20(23)24)14(26-2)7-11(13)19-17(21)15-9-3-4-10(6-5-9)16(15)18(19)22/h3-4,7-10,15-16H,5-6H2,1-2H3/t9-,10+,15-,16+
InChIKeyVLKAXDDIFLJLDJ-DICSFEIXSA-N
MW358.35 g/mol
LogP2.31
Rot. Bonds4

About (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 68539569) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID68539569
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H18N2O6/c1-25-13-8-12(20(23)24)14(26-2)7-11(13)19-17(21)15-9-3-4-10(6-5-9)16(15)18(19)22/h3-4,7-10,15-16H,5-6H2,1-2H3/t9-,10+,15-,16+
InChIKeyVLKAXDDIFLJLDJ-DICSFEIXSA-N
XLogP2.31
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 23394973
(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735213
(1R,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11871265
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920
4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3926269
(1S,2S,6S,7R)-4-(4-chloro-2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541716
(1S,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41068736

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 68539569) is (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is VLKAXDDIFLJLDJ-DICSFEIXSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-13-8-12(20(23)24)14(26-2)7-11(13)19-17(21)15-9-3-4-10(6-5-9)16(15)18(19)22/h3-4,7-10,15-16H,5-6H2,1-2H3/t9-,10+,15-,16+.
What are the key properties of (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 358.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 68539569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).