6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione

C13H11N7O5 — CID 19696207

IUPAC6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(OCc1nn[nH]n1)C3
InChIInChI=1S/C13H11N7O5/c21-12-13(22)15-11-7-2-5(25-4-10-16-18-19-17-10)1-6(7)9(20(23)24)3-8(11)14-12/h3,5H,1-2,4H2,(H,14,21)(H,15,22)(H,16,17,18,19)
InChIKeyVWZMSPJYUJSQJZ-UHFFFAOYSA-N
MW345.28 g/mol
LogP-0.68
Rot. Bonds4

About 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione

6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (PubChem CID 19696207) has the molecular formula C13H11N7O5 and a molecular weight of 345.28 g/mol. Its IUPAC name is 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
PubChem CID19696207
Molecular FormulaC13H11N7O5
Molecular Weight345.28 g/mol
Exact Mass345.08
IUPAC Name6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(OCc1nn[nH]n1)C3
InChIInChI=1S/C13H11N7O5/c21-12-13(22)15-11-7-2-5(25-4-10-16-18-19-17-10)1-6(7)9(20(23)24)3-8(11)14-12/h3,5H,1-2,4H2,(H,14,21)(H,15,22)(H,16,17,18,19)
InChIKeyVWZMSPJYUJSQJZ-UHFFFAOYSA-N
XLogP-0.68
TPSA172.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The IUPAC name of 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (CID 19696207) is 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(OCc1nn[nH]n1)C3.
What is the InChIKey of 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The InChIKey is VWZMSPJYUJSQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O5/c21-12-13(22)15-11-7-2-5(25-4-10-16-18-19-17-10)1-6(7)9(20(23)24)3-8(11)14-12/h3,5H,1-2,4H2,(H,14,21)(H,15,22)(H,16,17,18,19).
What are the key properties of 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione has a molecular weight of 345.28 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-8-(2H-tetrazol-5-ylmethoxy)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).