[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate

C20H18N2O5 — CID 98130677

IUPAC[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate
SMILESCC1=CC(=O)[C@@H]2[C@@H](/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C20H18N2O5/c1-11-9-16(23)17-12-5-7-13(8-6-12)18(17)19(11)21-27-20(24)14-3-2-4-15(10-14)22(25)26/h2-5,7,9-10,12-13,17-18H,6,8H2,1H3/b21-19+/t12-,13-,17+,18-/m0/s1
InChIKeyQLAPPSIXOBEVQR-GBJFQZSOSA-N
MW366.37 g/mol
LogP3.46
Rot. Bonds3

About [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate

[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate (PubChem CID 98130677) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate
PubChem CID98130677
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate
SMILESCC1=CC(=O)[C@@H]2[C@@H](/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C20H18N2O5/c1-11-9-16(23)17-12-5-7-13(8-6-12)18(17)19(11)21-27-20(24)14-3-2-4-15(10-14)22(25)26/h2-5,7,9-10,12-13,17-18H,6,8H2,1H3/b21-19+/t12-,13-,17+,18-/m0/s1
InChIKeyQLAPPSIXOBEVQR-GBJFQZSOSA-N
XLogP3.46
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate?
The IUPAC name of [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate (CID 98130677) is [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate.
What is the SMILES notation for [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate?
The canonical SMILES for [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate is CC1=CC(=O)[C@@H]2[C@@H](/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate?
The InChIKey is QLAPPSIXOBEVQR-GBJFQZSOSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-11-9-16(23)17-12-5-7-13(8-6-12)18(17)19(11)21-27-20(24)14-3-2-4-15(10-14)22(25)26/h2-5,7,9-10,12-13,17-18H,6,8H2,1H3/b21-19+/t12-,13-,17+,18-/m0/s1.
What are the key properties of [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate?
[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate has a molecular weight of 366.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 98130677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).