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

C16H15N3O4 — CID 68539647

IUPAC(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESNc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4/c17-11-6-5-10(7-12(11)19(22)23)18-15(20)13-8-1-2-9(4-3-8)14(13)16(18)21/h1-2,5-9,13-14H,3-4,17H2/t8-,9+,13-,14+
InChIKeyICSATVZHSFHWLZ-OGXIQJDLSA-N
MW313.31 g/mol
LogP1.88
Rot. Bonds2

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

(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 68539647) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID68539647
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESNc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4/c17-11-6-5-10(7-12(11)19(22)23)18-15(20)13-8-1-2-9(4-3-8)14(13)16(18)21/h1-2,5-9,13-14H,3-4,17H2/t8-,9+,13-,14+
InChIKeyICSATVZHSFHWLZ-OGXIQJDLSA-N
XLogP1.88
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 68539647) is (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1[N+](=O)[O-].
What is the InChIKey of (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ICSATVZHSFHWLZ-OGXIQJDLSA-N. The full InChI is InChI=1S/C16H15N3O4/c17-11-6-5-10(7-12(11)19(22)23)18-15(20)13-8-1-2-9(4-3-8)14(13)16(18)21/h1-2,5-9,13-14H,3-4,17H2/t8-,9+,13-,14+.
What are the key properties of (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 313.31 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 68539647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).