(1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H18N2O4 — CID 98198569

About (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98198569) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 98198569
• Molecular Formula: C19H18N2O4
• Molecular Weight: 338.36 g/mol
• Exact Mass: 338.13
• IUPAC Name: (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12
• InChI: InChI=1S/C19H18N2O4/c1-9(2)15-11-5-6-12(15)17-16(11)18(22)20(19(17)23)13-7-4-10(3)8-14(13)21(24)25/h4-8,11-12,16-17H,1-3H3/t11-,12-,16-,17-/m0/s1
• InChIKey: LMIFUFWMTSZROH-SYWGBEHUSA-N
• XLogP: 3.16
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.36
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98198569) is (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12.

What is the InChIKey of (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is LMIFUFWMTSZROH-SYWGBEHUSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-9(2)15-11-5-6-12(15)17-16(11)18(22)20(19(17)23)13-7-4-10(3)8-14(13)21(24)25/h4-8,11-12,16-17H,1-3H3/t11-,12-,16-,17-/m0/s1.

What are the key properties of (1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 338.36 g/mol, XLogP of 3.16, 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-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98198569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).