(1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one

C14H11NO4 — CID 11391231

IUPAC(1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@H]3C=C[C@H](C3)[C@]12[N+](=O)[O-]
InChIInChI=1S/C14H11NO4/c16-13-14(15(17)18)9-6-5-8(7-9)12(14)10-3-1-2-4-11(10)19-13/h1-6,8-9,12H,7H2/t8-,9+,12-,14+/m0/s1
InChIKeyADLCJCXLTQKHRI-OPGJCSGMSA-N
MW257.25 g/mol
LogP1.91
Rot. Bonds1

About (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one

(1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one (PubChem CID 11391231) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one.

Molecular Properties

Compound Name(1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
PubChem CID11391231
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@H]3C=C[C@H](C3)[C@]12[N+](=O)[O-]
InChIInChI=1S/C14H11NO4/c16-13-14(15(17)18)9-6-5-8(7-9)12(14)10-3-1-2-4-11(10)19-13/h1-6,8-9,12H,7H2/t8-,9+,12-,14+/m0/s1
InChIKeyADLCJCXLTQKHRI-OPGJCSGMSA-N
XLogP1.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.91
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The IUPAC name of (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one (CID 11391231) is (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one.
What is the SMILES notation for (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The canonical SMILES for (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one is O=C1Oc2ccccc2[C@@H]2[C@H]3C=C[C@H](C3)[C@]12[N+](=O)[O-].
What is the InChIKey of (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The InChIKey is ADLCJCXLTQKHRI-OPGJCSGMSA-N. The full InChI is InChI=1S/C14H11NO4/c16-13-14(15(17)18)9-6-5-8(7-9)12(14)10-3-1-2-4-11(10)19-13/h1-6,8-9,12H,7H2/t8-,9+,12-,14+/m0/s1.
What are the key properties of (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
(1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one has a molecular weight of 257.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R,12S)-11-nitro-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one is sourced from PubChem (CID 11391231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).