(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C21H20N2O4 — CID 126006218

IUPAC(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H20N2O4/c24-21(25)15-6-3-5-14-17-11-8-9-12(10-11)18(17)20(22-19(14)15)13-4-1-2-7-16(13)23(26)27/h1-7,11-12,17-18,20,22H,8-10H2,(H,24,25)/t11-,12-,17-,18+,20+/m0/s1
InChIKeyRMSRNYLKCTVUFC-JEOQOABZSA-N
MW364.40 g/mol
LogP4.59
Rot. Bonds3

About (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 126006218) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID126006218
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C21H20N2O4/c24-21(25)15-6-3-5-14-17-11-8-9-12(10-11)18(17)20(22-19(14)15)13-4-1-2-7-16(13)23(26)27/h1-7,11-12,17-18,20,22H,8-10H2,(H,24,25)/t11-,12-,17-,18+,20+/m0/s1
InChIKeyRMSRNYLKCTVUFC-JEOQOABZSA-N
XLogP4.59
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 126006218) is (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.
What is the SMILES notation for (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is O=C(O)c1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21.
What is the InChIKey of (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is RMSRNYLKCTVUFC-JEOQOABZSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-21(25)15-6-3-5-14-17-11-8-9-12(10-11)18(17)20(22-19(14)15)13-4-1-2-7-16(13)23(26)27/h1-7,11-12,17-18,20,22H,8-10H2,(H,24,25)/t11-,12-,17-,18+,20+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 126006218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).