(1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C20H14N2O5 — CID 124723124

IUPAC(1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1C[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C20H14N2O5/c23-15-9-14-12-6-1-2-7-13(12)16(15)18-17(14)19(24)21(20(18)25)10-4-3-5-11(8-10)22(26)27/h1-8,14,16-18H,9H2/t14-,16+,17-,18-/m0/s1
InChIKeyUGQUNBCGFMJVEJ-RANZSIQMSA-N
MW362.34 g/mol
LogP2.55
Rot. Bonds2

About (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

(1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 124723124) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name(1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID124723124
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name(1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1C[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C20H14N2O5/c23-15-9-14-12-6-1-2-7-13(12)16(15)18-17(14)19(24)21(20(18)25)10-4-3-5-11(8-10)22(26)27/h1-8,14,16-18H,9H2/t14-,16+,17-,18-/m0/s1
InChIKeyUGQUNBCGFMJVEJ-RANZSIQMSA-N
XLogP2.55
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7313393
(1R,8R,9S,13S)-11-pyridin-3-yl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124723609
(1S,8R,9S,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 6582131
(1R,8S,9R,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 21311324
(1S,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675
(1S,8R,9R,13R)-11-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11900549
(1R,8R,9S,13R)-11-(4-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124792843
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(1S,2S,6R,7R)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7371543

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 124723124) is (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is O=C1C[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12.
What is the InChIKey of (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is UGQUNBCGFMJVEJ-RANZSIQMSA-N. The full InChI is InChI=1S/C20H14N2O5/c23-15-9-14-12-6-1-2-7-13(12)16(15)18-17(14)19(24)21(20(18)25)10-4-3-5-11(8-10)22(26)27/h1-8,14,16-18H,9H2/t14-,16+,17-,18-/m0/s1.
What are the key properties of (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
(1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 362.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13S)-11-(3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 124723124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).