N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide

C19H10N2O6 — CID 71521660

IUPACN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide
SMILESO=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H10N2O6/c22-17(11-4-1-5-13(8-11)21(25)26)20-12-7-10-3-2-6-14-16(10)15(9-12)19(24)27-18(14)23/h1-9H,(H,20,22)
InChIKeyOSXSWCMCVSOMMY-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.31
Rot. Bonds3

About N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide

N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide (PubChem CID 71521660) has the molecular formula C19H10N2O6 and a molecular weight of 362.30 g/mol. Its IUPAC name is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide
PubChem CID71521660
Molecular FormulaC19H10N2O6
Molecular Weight362.30 g/mol
Exact Mass362.05
IUPAC NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide
SMILESO=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H10N2O6/c22-17(11-4-1-5-13(8-11)21(25)26)20-12-7-10-3-2-6-14-16(10)15(9-12)19(24)27-18(14)23/h1-9H,(H,20,22)
InChIKeyOSXSWCMCVSOMMY-UHFFFAOYSA-N
XLogP3.31
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide?
The IUPAC name of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide (CID 71521660) is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide is O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide?
The InChIKey is OSXSWCMCVSOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O6/c22-17(11-4-1-5-13(8-11)21(25)26)20-12-7-10-3-2-6-14-16(10)15(9-12)19(24)27-18(14)23/h1-9H,(H,20,22).
What are the key properties of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide?
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide has a molecular weight of 362.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide is sourced from PubChem (CID 71521660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).