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

C21H18N2O4 — CID 68547802

IUPAC(1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC[C@]12C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C21H18N2O4/c1-21-13-8-6-12(7-9-13)18(21)19(24)22(20(21)25)16-10-11-17(23(26)27)15-5-3-2-4-14(15)16/h2-6,8,10-13,18H,7,9H2,1H3/t12-,13+,18+,21+/m0/s1
InChIKeyYFKYGSJTZPFKFJ-PYTOLBBTSA-N
MW362.39 g/mol
LogP3.84
Rot. Bonds2

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

(1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 68547802) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID68547802
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC[C@]12C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C21H18N2O4/c1-21-13-8-6-12(7-9-13)18(21)19(24)22(20(21)25)16-10-11-17(23(26)27)15-5-3-2-4-14(15)16/h2-6,8,10-13,18H,7,9H2,1H3/t12-,13+,18+,21+/m0/s1
InChIKeyYFKYGSJTZPFKFJ-PYTOLBBTSA-N
XLogP3.84
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 68547802) is (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is C[C@]12C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]1[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is YFKYGSJTZPFKFJ-PYTOLBBTSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-21-13-8-6-12(7-9-13)18(21)19(24)22(20(21)25)16-10-11-17(23(26)27)15-5-3-2-4-14(15)16/h2-6,8,10-13,18H,7,9H2,1H3/t12-,13+,18+,21+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 362.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 68547802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).